REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mxx_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGQQMGRGSE FVKPNYALKF TLAGHTKAVS SVKFSPNGEW LAASSADKLI DATA SEQUENCE KIWGAYDGKF EKTISGHKLG ISDVAWSSDS NLLVSASDDK TLKIWDVSSG DATA SEQUENCE KCLKTLKGHS NYVFCCNFNP QSNLIVSGSF DESVRIWDVK TGKCLKTLPA DATA SEQUENCE HSDPVSAVHF NRDGSLIVSS SYDGLCRIWD TASGQCLKTL IDDDNPPVSF DATA SEQUENCE VKFSPNGKYI LAATLDNTLK LWDYSKGKCL KTYTGHKNEK YCIFANFSVT DATA SEQUENCE GGKWIVSGSE DNLVYIWNLQ TKEIVQKLQG HTDVVISTAC HPTENIIASA DATA SEQUENCE ALENDKTIKL WKSDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 20 G C 0.000 175.019 174.900 0.199 0.000 0.946 20 G CA 0.000 45.176 45.100 0.128 0.000 0.502 21 G N 0.265 109.192 108.800 0.211 0.000 2.257 21 G HA2 0.338 4.295 3.960 -0.004 0.000 0.235 21 G HA3 0.338 4.295 3.960 -0.004 0.000 0.235 21 G C -0.078 175.018 174.900 0.327 0.000 1.225 21 G CA 0.429 45.721 45.100 0.321 0.000 0.878 21 G HN 0.438 nan 8.290 nan 0.000 0.505 22 Q N 0.464 120.454 119.800 0.317 0.000 2.337 22 Q HA 0.283 4.620 4.340 -0.004 0.000 0.266 22 Q C -0.187 175.854 176.000 0.067 0.000 1.023 22 Q CA -0.715 55.204 55.803 0.193 0.000 0.829 22 Q CB 1.416 30.249 28.738 0.157 0.000 1.306 22 Q HN 0.679 nan 8.270 nan 0.000 0.449 23 Q N 4.246 124.040 119.800 -0.010 0.000 2.295 23 Q HA 0.210 4.547 4.340 -0.004 0.000 0.259 23 Q C -0.724 175.232 176.000 -0.072 0.000 0.976 23 Q CA 0.212 55.962 55.803 -0.088 0.000 0.923 23 Q CB 0.676 29.344 28.738 -0.117 0.000 1.185 23 Q HN 0.707 nan 8.270 nan 0.000 0.410 24 M N 1.708 121.266 119.600 -0.070 0.000 2.319 24 M HA 0.508 4.986 4.480 -0.004 0.000 0.217 24 M C 0.820 177.085 176.300 -0.058 0.000 0.694 24 M CA -0.486 54.779 55.300 -0.059 0.000 1.838 24 M CB -0.026 32.548 32.600 -0.044 0.000 1.130 24 M HN 0.706 nan 8.290 nan 0.000 0.900 25 G N -0.077 108.697 108.800 -0.043 0.000 2.508 25 G HA2 0.355 4.312 3.960 -0.004 0.000 0.278 25 G HA3 0.355 4.312 3.960 -0.004 0.000 0.278 25 G C -0.670 174.204 174.900 -0.044 0.000 1.389 25 G CA -0.532 44.545 45.100 -0.039 0.000 1.050 25 G HN 0.487 nan 8.290 nan 0.000 0.522 26 R N -0.432 120.047 120.500 -0.035 0.000 2.401 26 R HA 0.385 4.723 4.340 -0.004 0.000 0.299 26 R C 1.252 177.536 176.300 -0.027 0.000 1.064 26 R CA 1.170 57.249 56.100 -0.035 0.000 1.000 26 R CB -0.000 30.285 30.300 -0.024 0.000 0.973 26 R HN 1.128 nan 8.270 nan 0.000 0.438 27 G N 2.371 111.151 108.800 -0.033 0.000 2.179 27 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.260 27 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.260 27 G C 0.088 174.983 174.900 -0.008 0.000 0.977 27 G CA 0.436 45.529 45.100 -0.012 0.000 0.641 27 G HN 0.573 nan 8.290 nan 0.000 0.533 28 S N 0.400 116.081 115.700 -0.032 0.000 2.449 28 S HA 0.418 4.886 4.470 -0.004 0.000 0.237 28 S C 0.973 175.522 174.600 -0.085 0.000 1.214 28 S CA -0.052 58.136 58.200 -0.020 0.000 1.226 28 S CB 0.853 64.050 63.200 -0.005 0.000 0.904 28 S HN 0.377 nan 8.310 nan 0.000 0.490 29 E N 0.764 120.846 120.200 -0.197 0.000 2.274 29 E HA 0.081 4.429 4.350 -0.004 0.000 0.194 29 E C -0.379 175.826 176.600 -0.657 0.000 0.996 29 E CA 0.808 56.908 56.400 -0.501 0.000 0.840 29 E CB 0.028 29.247 29.700 -0.801 0.000 0.772 29 E HN 0.538 nan 8.360 nan 0.000 0.491 30 F N -0.355 119.628 119.950 0.054 0.000 2.564 30 F HA 0.274 4.798 4.527 -0.004 0.000 0.329 30 F C -0.442 175.416 175.800 0.097 0.000 1.458 30 F CA -0.843 57.201 58.000 0.072 0.000 1.117 30 F CB 0.594 39.627 39.000 0.055 0.000 1.383 30 F HN -0.336 nan 8.300 nan 0.000 0.571 31 V N 1.198 121.256 119.914 0.241 0.000 2.614 31 V HA 0.356 4.473 4.120 -0.004 0.000 0.291 31 V C 0.170 176.484 176.094 0.368 0.000 1.049 31 V CA -0.256 62.199 62.300 0.258 0.000 1.038 31 V CB 1.273 33.223 31.823 0.212 0.000 0.980 31 V HN 0.300 nan 8.190 nan 0.000 0.481 32 K N 4.581 125.137 120.400 0.261 0.000 2.468 32 K HA 0.556 4.874 4.320 -0.004 0.000 0.252 32 K C -2.739 173.850 176.600 -0.017 0.000 0.932 32 K CA -1.410 54.941 56.287 0.108 0.000 0.794 32 K CB 2.486 35.001 32.500 0.025 0.000 1.241 32 K HN 0.658 nan 8.250 nan 0.000 0.428 33 P HA 0.305 nan 4.420 nan 0.000 0.274 33 P C -0.621 176.551 177.300 -0.213 0.000 1.237 33 P CA -0.342 62.592 63.100 -0.278 0.000 0.793 33 P CB 0.467 31.843 31.700 -0.540 0.000 0.977 34 N N -0.304 118.259 118.700 -0.228 0.000 2.622 34 N HA 0.064 4.801 4.740 -0.004 0.000 0.304 34 N C -0.848 174.572 175.510 -0.150 0.000 1.844 34 N CA -0.660 52.299 53.050 -0.152 0.000 0.886 34 N CB -1.095 37.329 38.487 -0.106 0.000 1.366 34 N HN 0.214 nan 8.380 nan 0.000 0.491 35 Y N 1.489 121.745 120.300 -0.072 0.000 2.969 35 Y HA 0.137 4.683 4.550 -0.007 0.000 0.339 35 Y C 1.051 177.002 175.900 0.084 0.000 1.272 35 Y CA 0.748 58.853 58.100 0.008 0.000 1.577 35 Y CB 0.364 38.779 38.460 -0.074 0.000 1.234 35 Y HN 0.457 nan 8.280 nan 0.000 0.590 36 A N 4.004 127.012 122.820 0.312 0.000 2.486 36 A HA 0.550 4.867 4.320 -0.004 0.000 0.300 36 A C -1.508 176.234 177.584 0.264 0.000 1.048 36 A CA -0.970 51.225 52.037 0.264 0.000 0.696 36 A CB 1.097 20.141 19.000 0.074 0.000 1.278 36 A HN 0.637 nan 8.150 nan 0.000 0.405 37 L N 1.631 122.936 121.223 0.138 0.000 2.584 37 L HA 0.224 4.562 4.340 -0.004 0.000 0.272 37 L C 0.855 177.512 176.870 -0.355 0.000 1.195 37 L CA 0.901 55.515 54.840 -0.377 0.000 0.920 37 L CB 0.152 41.860 42.059 -0.585 0.000 1.173 37 L HN 0.748 nan 8.230 nan 0.000 0.489 38 K N 4.272 124.406 120.400 -0.443 0.000 2.344 38 K HA 0.304 4.621 4.320 -0.004 0.000 0.200 38 K C -0.515 175.477 176.600 -1.014 0.000 1.132 38 K CA 0.697 56.605 56.287 -0.632 0.000 0.935 38 K CB 0.397 32.602 32.500 -0.493 0.000 1.089 38 K HN 0.431 nan 8.250 nan 0.000 0.496 39 F N 0.037 119.832 119.950 -0.259 0.000 2.601 39 F HA 0.330 4.854 4.527 -0.005 0.000 0.309 39 F C -0.276 175.326 175.800 -0.331 0.000 1.089 39 F CA -0.798 57.064 58.000 -0.231 0.000 0.940 39 F CB 2.118 41.022 39.000 -0.160 0.000 1.273 39 F HN -0.397 nan 8.300 nan 0.000 0.450 40 T N 3.744 118.244 114.554 -0.089 0.000 2.807 40 T HA 0.610 4.957 4.350 -0.004 0.000 0.279 40 T C -1.165 173.438 174.700 -0.162 0.000 0.993 40 T CA -0.480 61.511 62.100 -0.182 0.000 0.970 40 T CB 1.089 69.847 68.868 -0.183 0.000 0.950 40 T HN 0.141 nan 8.240 nan 0.000 0.441 41 L N 3.367 124.414 121.223 -0.295 0.000 2.295 41 L HA 0.685 5.023 4.340 -0.004 0.000 0.281 41 L C 0.340 177.076 176.870 -0.222 0.000 1.018 41 L CA -0.848 53.709 54.840 -0.473 0.000 0.841 41 L CB 0.359 41.631 42.059 -1.311 0.000 1.218 41 L HN 0.806 nan 8.230 nan 0.000 0.424 42 A N 1.577 124.403 122.820 0.010 0.000 2.312 42 A HA 0.856 5.174 4.320 -0.004 0.000 0.328 42 A C 0.849 178.545 177.584 0.187 0.000 1.158 42 A CA 0.467 52.551 52.037 0.079 0.000 0.821 42 A CB 1.279 20.303 19.000 0.041 0.000 1.170 42 A HN 0.940 nan 8.150 nan 0.000 0.490 43 G N -0.157 108.729 108.800 0.143 0.000 3.465 43 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.219 43 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.219 43 G C 0.120 175.032 174.900 0.021 0.000 0.984 43 G CA -0.362 44.764 45.100 0.043 0.000 0.864 43 G HN 0.772 nan 8.290 nan 0.000 0.485 44 H N 1.755 120.919 119.070 0.157 0.000 2.815 44 H HA 0.350 4.902 4.556 -0.005 0.000 0.350 44 H C 1.640 176.996 175.328 0.048 0.000 1.080 44 H CA 1.368 57.475 56.048 0.097 0.000 1.433 44 H CB 1.614 31.447 29.762 0.118 0.000 1.432 44 H HN 0.295 nan 8.280 nan 0.000 0.592 45 T N 0.042 114.703 114.554 0.179 0.000 3.069 45 T HA 0.257 4.605 4.350 -0.004 0.000 0.252 45 T C 0.612 175.349 174.700 0.062 0.000 1.053 45 T CA -0.102 62.050 62.100 0.087 0.000 0.964 45 T CB 0.886 69.786 68.868 0.053 0.000 1.005 45 T HN 0.347 nan 8.240 nan 0.000 0.532 46 K N 0.321 120.757 120.400 0.059 0.000 2.213 46 K HA 0.758 5.075 4.320 -0.004 0.000 0.254 46 K C -0.549 176.044 176.600 -0.012 0.000 1.062 46 K CA -1.158 55.137 56.287 0.014 0.000 0.884 46 K CB 1.438 33.934 32.500 -0.007 0.000 1.437 46 K HN 0.099 nan 8.250 nan 0.000 0.464 47 A N 1.087 123.887 122.820 -0.032 0.000 2.587 47 A HA 0.130 4.448 4.320 -0.004 0.000 0.235 47 A C 0.090 177.606 177.584 -0.114 0.000 1.044 47 A CA 0.051 52.055 52.037 -0.055 0.000 0.754 47 A CB -0.251 18.723 19.000 -0.044 0.000 0.968 47 A HN 0.319 nan 8.150 nan 0.000 0.509 48 V N 2.895 122.739 119.914 -0.116 0.000 2.567 48 V HA 0.364 4.482 4.120 -0.004 0.000 0.289 48 V C 1.285 177.307 176.094 -0.120 0.000 1.049 48 V CA 0.567 62.759 62.300 -0.181 0.000 0.969 48 V CB 1.473 33.241 31.823 -0.092 0.000 0.995 48 V HN 1.222 nan 8.190 nan 0.000 0.471 49 S N 1.213 116.841 115.700 -0.120 0.000 2.599 49 S HA 0.247 4.715 4.470 -0.004 0.000 0.236 49 S C 0.620 175.229 174.600 0.015 0.000 1.077 49 S CA 0.291 58.464 58.200 -0.044 0.000 0.906 49 S CB 0.589 63.748 63.200 -0.069 0.000 0.804 49 S HN 0.735 nan 8.310 nan 0.000 0.497 50 S N 0.738 116.386 115.700 -0.085 0.000 2.562 50 S HA 0.591 5.058 4.470 -0.004 0.000 0.274 50 S C -1.321 173.141 174.600 -0.231 0.000 1.160 50 S CA -0.453 57.592 58.200 -0.258 0.000 0.933 50 S CB 1.518 64.576 63.200 -0.236 0.000 1.100 50 S HN 0.939 nan 8.310 nan 0.000 0.468 51 V N 2.224 121.953 119.914 -0.310 0.000 2.555 51 V HA 0.868 4.986 4.120 -0.004 0.000 0.302 51 V C -1.049 174.928 176.094 -0.194 0.000 1.038 51 V CA -0.749 61.440 62.300 -0.186 0.000 0.887 51 V CB 1.795 33.512 31.823 -0.176 0.000 0.991 51 V HN 0.747 nan 8.190 nan 0.000 0.434 52 K N 3.465 123.842 120.400 -0.039 0.000 2.513 52 K HA 0.539 4.856 4.320 -0.004 0.000 0.251 52 K C -1.406 175.306 176.600 0.187 0.000 0.939 52 K CA -0.251 56.117 56.287 0.134 0.000 0.793 52 K CB 2.456 35.175 32.500 0.365 0.000 1.241 52 K HN 0.697 nan 8.250 nan 0.000 0.431 53 F N 1.409 121.434 119.950 0.125 0.000 2.429 53 F HA 0.090 4.613 4.527 -0.007 0.000 0.348 53 F C 1.457 176.895 175.800 -0.604 0.000 1.109 53 F CA -0.088 57.840 58.000 -0.120 0.000 1.232 53 F CB 0.751 39.641 39.000 -0.183 0.000 1.157 53 F HN 0.384 nan 8.300 nan 0.000 0.564 54 S N 2.806 117.937 115.700 -0.949 0.000 2.560 54 S HA 0.076 4.544 4.470 -0.004 0.000 0.284 54 S C -1.945 172.309 174.600 -0.576 0.000 1.327 54 S CA -1.088 56.232 58.200 -1.466 0.000 1.055 54 S CB 0.734 63.137 63.200 -1.328 0.000 0.868 54 S HN 0.402 nan 8.310 nan 0.000 0.506 55 P HA -0.127 nan 4.420 nan 0.000 0.221 55 P C 0.884 178.073 177.300 -0.186 0.000 1.145 55 P CA 1.192 64.187 63.100 -0.175 0.000 0.795 55 P CB -0.263 31.403 31.700 -0.057 0.000 0.775 56 N N -0.923 117.659 118.700 -0.196 0.000 2.461 56 N HA 0.040 4.777 4.740 -0.004 0.000 0.188 56 N C 1.309 176.715 175.510 -0.172 0.000 1.134 56 N CA 0.853 53.821 53.050 -0.137 0.000 0.878 56 N CB -1.202 37.238 38.487 -0.079 0.000 0.972 56 N HN 0.180 nan 8.380 nan 0.000 0.456 57 G N -0.172 108.444 108.800 -0.307 0.000 2.184 57 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.264 57 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.264 57 G C 0.822 175.558 174.900 -0.273 0.000 0.975 57 G CA 0.500 45.372 45.100 -0.380 0.000 0.642 57 G HN 0.417 nan 8.290 nan 0.000 0.536 58 E N -1.109 118.839 120.200 -0.419 0.000 2.250 58 E HA 0.124 4.471 4.350 -0.004 0.000 0.192 58 E C 0.704 176.731 176.600 -0.955 0.000 0.986 58 E CA 0.608 56.547 56.400 -0.768 0.000 0.849 58 E CB 0.211 29.267 29.700 -1.073 0.000 0.797 58 E HN 0.742 nan 8.360 nan 0.000 0.482 59 W N 0.221 121.438 121.300 -0.139 0.000 2.864 59 W HA 0.507 5.161 4.660 -0.012 0.000 0.343 59 W C -0.787 175.755 176.519 0.039 0.000 1.109 59 W CA -1.059 56.266 57.345 -0.033 0.000 1.192 59 W CB 1.057 30.521 29.460 0.008 0.000 1.426 59 W HN -0.214 nan 8.180 nan 0.000 0.529 60 L N 2.653 124.137 121.223 0.434 0.000 2.349 60 L HA 0.858 5.195 4.340 -0.004 0.000 0.278 60 L C -0.533 176.600 176.870 0.440 0.000 0.996 60 L CA -0.604 54.379 54.840 0.239 0.000 0.825 60 L CB 1.049 43.091 42.059 -0.029 0.000 1.243 60 L HN 0.504 nan 8.230 nan 0.000 0.412 61 A N 4.306 127.418 122.820 0.486 0.000 2.305 61 A HA 0.934 5.251 4.320 -0.004 0.000 0.322 61 A C -0.614 177.094 177.584 0.206 0.000 1.187 61 A CA -0.045 52.175 52.037 0.305 0.000 0.825 61 A CB 1.145 20.194 19.000 0.081 0.000 1.164 61 A HN 1.097 nan 8.150 nan 0.000 0.498 62 A N 1.972 124.951 122.820 0.265 0.000 2.335 62 A HA 0.695 5.013 4.320 -0.004 0.000 0.304 62 A C 0.231 177.943 177.584 0.213 0.000 1.118 62 A CA -0.064 52.121 52.037 0.247 0.000 0.757 62 A CB 0.751 20.011 19.000 0.434 0.000 1.188 62 A HN 1.637 nan 8.150 nan 0.000 0.460 63 S N 1.446 117.155 115.700 0.014 0.000 2.652 63 S HA 0.836 5.304 4.470 -0.004 0.000 0.270 63 S C 0.212 174.665 174.600 -0.244 0.000 1.243 63 S CA -0.114 58.047 58.200 -0.065 0.000 0.999 63 S CB 1.488 64.650 63.200 -0.063 0.000 0.973 63 S HN 1.660 nan 8.310 nan 0.000 0.544 64 S N -0.726 114.805 115.700 -0.283 0.000 2.570 64 S HA 0.613 5.081 4.470 -0.004 0.000 0.270 64 S C 0.571 175.062 174.600 -0.182 0.000 1.149 64 S CA -0.248 57.725 58.200 -0.379 0.000 0.837 64 S CB 0.953 63.641 63.200 -0.855 0.000 1.124 64 S HN 1.326 nan 8.310 nan 0.000 0.465 65 A N 1.539 124.274 122.820 -0.142 0.000 2.178 65 A HA -0.012 4.306 4.320 -0.004 0.000 0.218 65 A C 1.216 178.763 177.584 -0.061 0.000 1.157 65 A CA 1.846 53.828 52.037 -0.091 0.000 0.689 65 A CB -0.930 18.029 19.000 -0.067 0.000 0.787 65 A HN 0.919 nan 8.150 nan 0.000 0.465 66 D N -1.100 119.272 120.400 -0.047 0.000 2.338 66 D HA -0.005 4.633 4.640 -0.004 0.000 0.239 66 D C 0.561 176.875 176.300 0.023 0.000 1.095 66 D CA 0.441 54.447 54.000 0.011 0.000 0.888 66 D CB -0.538 40.304 40.800 0.070 0.000 0.899 66 D HN 0.520 nan 8.370 nan 0.000 0.525 67 K N -1.756 118.647 120.400 0.005 0.000 3.512 67 K HA -0.162 4.155 4.320 -0.004 0.000 0.309 67 K C -0.294 176.341 176.600 0.058 0.000 1.350 67 K CA 0.713 57.023 56.287 0.039 0.000 0.960 67 K CB -1.836 30.700 32.500 0.060 0.000 1.290 67 K HN 0.305 nan 8.250 nan 0.000 0.454 68 L N 0.982 122.235 121.223 0.049 0.000 2.333 68 L HA 0.613 4.951 4.340 -0.004 0.000 0.269 68 L C 0.131 177.030 176.870 0.048 0.000 1.010 68 L CA -1.263 53.596 54.840 0.031 0.000 0.818 68 L CB 1.533 43.644 42.059 0.087 0.000 1.306 68 L HN -0.025 nan 8.230 nan 0.000 0.430 69 I N 1.704 122.201 120.570 -0.120 0.000 2.377 69 I HA 0.348 4.515 4.170 -0.004 0.000 0.293 69 I C -0.307 175.706 176.117 -0.174 0.000 0.987 69 I CA -0.453 60.768 61.300 -0.131 0.000 1.185 69 I CB 1.593 39.372 38.000 -0.368 0.000 1.341 69 I HN 0.467 nan 8.210 nan 0.000 0.455 70 K N 6.360 126.695 120.400 -0.107 0.000 2.203 70 K HA 0.742 5.059 4.320 -0.004 0.000 0.251 70 K C -1.122 175.242 176.600 -0.393 0.000 0.944 70 K CA -0.704 55.339 56.287 -0.408 0.000 0.829 70 K CB 2.561 34.617 32.500 -0.739 0.000 1.125 70 K HN 0.419 nan 8.250 nan 0.000 0.430 71 I N 1.438 121.629 120.570 -0.631 0.000 2.465 71 I HA 0.422 4.590 4.170 -0.004 0.000 0.291 71 I C -0.719 175.126 176.117 -0.454 0.000 1.014 71 I CA -0.714 60.395 61.300 -0.318 0.000 1.093 71 I CB 1.344 39.139 38.000 -0.342 0.000 1.267 71 I HN 0.382 nan 8.210 nan 0.000 0.431 72 W N 2.883 124.209 121.300 0.045 0.000 2.902 72 W HA 0.523 5.178 4.660 -0.008 0.000 0.346 72 W C 0.231 176.917 176.519 0.277 0.000 1.139 72 W CA -1.150 56.247 57.345 0.087 0.000 1.139 72 W CB 2.102 31.596 29.460 0.057 0.000 1.439 72 W HN 0.500 nan 8.180 nan 0.000 0.558 73 G N 0.507 109.582 108.800 0.460 0.000 2.361 73 G HA2 0.343 4.300 3.960 -0.004 0.000 0.260 73 G HA3 0.343 4.300 3.960 -0.004 0.000 0.260 73 G C 0.666 175.601 174.900 0.059 0.000 1.261 73 G CA 0.239 45.461 45.100 0.203 0.000 0.897 73 G HN 0.584 nan 8.290 nan 0.000 0.499 74 A N 2.499 125.266 122.820 -0.090 0.000 2.015 74 A HA 0.004 4.321 4.320 -0.004 0.000 0.219 74 A C 1.658 179.122 177.584 -0.201 0.000 1.163 74 A CA 1.135 53.129 52.037 -0.072 0.000 0.646 74 A CB -0.256 18.696 19.000 -0.080 0.000 0.806 74 A HN 0.790 nan 8.150 nan 0.000 0.448 75 Y N -0.354 119.952 120.300 0.011 0.000 2.441 75 Y HA 0.036 4.578 4.550 -0.012 0.000 0.288 75 Y C 1.776 177.660 175.900 -0.027 0.000 1.118 75 Y CA 0.554 58.651 58.100 -0.005 0.000 1.215 75 Y CB 0.247 38.675 38.460 -0.053 0.000 1.118 75 Y HN 0.498 nan 8.280 nan 0.000 0.547 76 D N -1.995 118.359 120.400 -0.076 0.000 2.441 76 D HA 0.172 4.809 4.640 -0.004 0.000 0.210 76 D C 1.696 177.387 176.300 -1.015 0.000 1.102 76 D CA 0.590 54.374 54.000 -0.360 0.000 0.840 76 D CB 0.057 40.792 40.800 -0.108 0.000 0.990 76 D HN 0.216 nan 8.370 nan 0.000 0.505 77 G N 0.346 108.711 108.800 -0.725 0.000 2.187 77 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.261 77 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.261 77 G C 0.273 175.121 174.900 -0.087 0.000 1.000 77 G CA 0.553 45.318 45.100 -0.559 0.000 0.718 77 G HN 0.559 nan 8.290 nan 0.000 0.519 78 K N -0.363 120.046 120.400 0.016 0.000 2.322 78 K HA 0.524 4.841 4.320 -0.004 0.000 0.283 78 K C 0.311 177.096 176.600 0.308 0.000 1.042 78 K CA -0.661 55.728 56.287 0.170 0.000 0.958 78 K CB 0.206 32.765 32.500 0.098 0.000 0.984 78 K HN 0.911 nan 8.250 nan 0.000 0.473 79 F N 3.155 123.199 119.950 0.156 0.000 2.578 79 F HA 0.225 4.752 4.527 -0.001 0.000 0.376 79 F C 1.225 176.924 175.800 -0.169 0.000 1.085 79 F CA 0.100 57.997 58.000 -0.171 0.000 1.260 79 F CB 1.269 40.158 39.000 -0.185 0.000 1.095 79 F HN 0.934 nan 8.300 nan 0.000 0.573 80 E N 4.043 123.482 120.200 -1.268 0.000 2.192 80 E HA 0.204 4.551 4.350 -0.004 0.000 0.196 80 E C -0.762 175.095 176.600 -1.239 0.000 0.922 80 E CA 0.645 56.494 56.400 -0.918 0.000 0.924 80 E CB 0.242 29.579 29.700 -0.604 0.000 0.911 80 E HN 0.640 nan 8.360 nan 0.000 0.478 81 K N -1.769 117.691 120.400 -1.567 0.000 2.642 81 K HA 0.450 4.767 4.320 -0.004 0.000 0.290 81 K C -1.456 174.774 176.600 -0.616 0.000 1.006 81 K CA -0.845 54.906 56.287 -0.893 0.000 0.869 81 K CB 1.438 33.629 32.500 -0.514 0.000 1.499 81 K HN -0.091 nan 8.250 nan 0.000 0.403 82 T N 1.581 116.008 114.554 -0.212 0.000 2.856 82 T HA 0.564 4.912 4.350 -0.004 0.000 0.283 82 T C -0.597 173.952 174.700 -0.252 0.000 1.008 82 T CA -0.677 61.323 62.100 -0.166 0.000 0.997 82 T CB 0.631 69.475 68.868 -0.041 0.000 0.992 82 T HN 0.427 nan 8.240 nan 0.000 0.454 83 I N 3.066 123.426 120.570 -0.351 0.000 2.447 83 I HA 0.452 4.619 4.170 -0.004 0.000 0.287 83 I C 0.032 175.833 176.117 -0.527 0.000 1.023 83 I CA -0.529 60.463 61.300 -0.512 0.000 1.083 83 I CB 1.780 39.293 38.000 -0.811 0.000 1.245 83 I HN 0.713 nan 8.210 nan 0.000 0.434 84 S N 2.985 118.481 115.700 -0.339 0.000 2.667 84 S HA 0.936 5.403 4.470 -0.004 0.000 0.292 84 S C 0.204 174.846 174.600 0.070 0.000 1.126 84 S CA 0.004 58.121 58.200 -0.139 0.000 0.881 84 S CB 2.389 65.558 63.200 -0.051 0.000 1.132 84 S HN 1.002 nan 8.310 nan 0.000 0.492 85 G N -0.276 108.620 108.800 0.160 0.000 2.977 85 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.211 85 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.211 85 G C -0.122 174.881 174.900 0.172 0.000 0.994 85 G CA -0.565 44.651 45.100 0.195 0.000 0.795 85 G HN 0.786 nan 8.290 nan 0.000 0.518 86 H N 0.759 119.975 119.070 0.243 0.000 2.871 86 H HA 0.300 4.853 4.556 -0.005 0.000 0.355 86 H C 1.159 176.534 175.328 0.078 0.000 1.092 86 H CA 0.708 56.846 56.048 0.150 0.000 1.420 86 H CB 1.478 31.329 29.762 0.148 0.000 1.400 86 H HN 0.150 nan 8.280 nan 0.000 0.604 87 K N 1.613 122.142 120.400 0.214 0.000 2.400 87 K HA 0.235 4.553 4.320 -0.004 0.000 0.194 87 K C 0.186 176.829 176.600 0.072 0.000 1.033 87 K CA 0.368 56.722 56.287 0.112 0.000 1.021 87 K CB 0.573 33.126 32.500 0.087 0.000 0.808 87 K HN 0.333 nan 8.250 nan 0.000 0.505 88 L N -2.403 118.855 121.223 0.058 0.000 2.332 88 L HA 0.445 4.782 4.340 -0.004 0.000 0.242 88 L C 0.271 177.110 176.870 -0.053 0.000 1.127 88 L CA -1.542 53.290 54.840 -0.014 0.000 0.948 88 L CB 0.991 43.022 42.059 -0.047 0.000 1.553 88 L HN -0.056 nan 8.230 nan 0.000 0.419 89 G N 0.348 109.084 108.800 -0.105 0.000 2.559 89 G HA2 0.378 4.336 3.960 -0.004 0.000 0.235 89 G HA3 0.378 4.336 3.960 -0.004 0.000 0.235 89 G C -0.635 174.165 174.900 -0.166 0.000 1.266 89 G CA -0.182 44.846 45.100 -0.121 0.000 0.847 89 G HN 0.339 nan 8.290 nan 0.000 0.583 90 I N 0.920 121.405 120.570 -0.141 0.000 2.339 90 I HA 0.142 4.309 4.170 -0.004 0.000 0.290 90 I C 1.006 177.046 176.117 -0.128 0.000 0.994 90 I CA -0.372 60.834 61.300 -0.156 0.000 1.191 90 I CB 2.005 39.950 38.000 -0.091 0.000 1.343 90 I HN 0.444 nan 8.210 nan 0.000 0.458 91 S N 2.699 118.318 115.700 -0.136 0.000 2.478 91 S HA 0.037 4.504 4.470 -0.004 0.000 0.222 91 S C 0.153 174.672 174.600 -0.136 0.000 1.008 91 S CA 0.611 58.698 58.200 -0.188 0.000 0.928 91 S CB -0.095 62.928 63.200 -0.295 0.000 0.781 91 S HN 0.745 nan 8.310 nan 0.000 0.518 92 D N -1.110 119.261 120.400 -0.048 0.000 2.648 92 D HA 0.512 5.149 4.640 -0.004 0.000 0.244 92 D C -1.745 174.583 176.300 0.047 0.000 1.244 92 D CA -0.288 53.746 54.000 0.056 0.000 0.772 92 D CB 1.976 42.853 40.800 0.129 0.000 1.379 92 D HN -0.073 nan 8.370 nan 0.000 0.428 93 V N 0.401 120.347 119.914 0.053 0.000 3.087 93 V HA 0.966 5.083 4.120 -0.004 0.000 0.306 93 V C -1.603 174.540 176.094 0.080 0.000 1.187 93 V CA 0.008 62.329 62.300 0.035 0.000 0.999 93 V CB 1.758 33.548 31.823 -0.054 0.000 1.049 93 V HN 0.927 nan 8.190 nan 0.000 0.431 94 A N 3.998 126.886 122.820 0.113 0.000 2.594 94 A HA 0.837 5.154 4.320 -0.004 0.000 0.295 94 A C -2.114 175.661 177.584 0.318 0.000 1.071 94 A CA -0.565 51.641 52.037 0.282 0.000 0.685 94 A CB 1.330 20.569 19.000 0.399 0.000 1.285 94 A HN 0.853 nan 8.150 nan 0.000 0.405 95 W N 1.495 122.988 121.300 0.322 0.000 2.496 95 W HA 0.538 5.203 4.660 0.008 0.000 0.327 95 W C 1.057 177.508 176.519 -0.114 0.000 1.086 95 W CA 0.311 57.747 57.345 0.153 0.000 1.222 95 W CB 1.845 31.366 29.460 0.101 0.000 1.304 95 W HN 0.885 nan 8.180 nan 0.000 0.547 96 S N 0.673 116.082 115.700 -0.485 0.000 2.576 96 S HA 0.009 4.476 4.470 -0.004 0.000 0.272 96 S C 0.971 175.448 174.600 -0.204 0.000 1.352 96 S CA -0.106 57.538 58.200 -0.927 0.000 1.021 96 S CB 1.091 63.714 63.200 -0.961 0.000 0.887 96 S HN 0.465 nan 8.310 nan 0.000 0.542 97 S N 1.138 116.739 115.700 -0.164 0.000 2.442 97 S HA -0.100 4.368 4.470 -0.004 0.000 0.236 97 S C 1.257 175.843 174.600 -0.024 0.000 1.007 97 S CA 1.217 59.397 58.200 -0.035 0.000 0.965 97 S CB -0.568 62.620 63.200 -0.022 0.000 0.773 97 S HN 0.964 nan 8.310 nan 0.000 0.504 98 D N 0.068 120.445 120.400 -0.037 0.000 2.339 98 D HA 0.177 4.814 4.640 -0.004 0.000 0.217 98 D C 0.460 176.788 176.300 0.046 0.000 1.050 98 D CA 0.340 54.339 54.000 -0.000 0.000 0.856 98 D CB -0.337 40.461 40.800 -0.003 0.000 0.922 98 D HN 0.083 nan 8.370 nan 0.000 0.518 99 S N -0.863 114.892 115.700 0.092 0.000 3.084 99 S HA -0.199 4.268 4.470 -0.004 0.000 0.277 99 S C 0.946 175.751 174.600 0.342 0.000 1.295 99 S CA 0.842 59.182 58.200 0.233 0.000 1.170 99 S CB -1.600 61.645 63.200 0.076 0.000 1.412 99 S HN 0.447 nan 8.310 nan 0.000 0.669 100 N N 0.274 119.083 118.700 0.182 0.000 2.405 100 N HA 0.273 5.011 4.740 -0.004 0.000 0.175 100 N C 0.387 175.961 175.510 0.107 0.000 1.051 100 N CA 0.626 53.758 53.050 0.136 0.000 0.899 100 N CB 0.173 38.702 38.487 0.070 0.000 1.000 100 N HN 0.500 nan 8.380 nan 0.000 0.451 101 L N 0.917 122.179 121.223 0.064 0.000 2.333 101 L HA 0.534 4.872 4.340 -0.004 0.000 0.269 101 L C -0.513 176.391 176.870 0.057 0.000 1.010 101 L CA -0.722 54.157 54.840 0.065 0.000 0.818 101 L CB 2.202 44.308 42.059 0.078 0.000 1.306 101 L HN -0.232 nan 8.230 nan 0.000 0.430 102 L N 2.002 123.296 121.223 0.120 0.000 2.342 102 L HA 0.660 4.997 4.340 -0.004 0.000 0.271 102 L C -0.554 176.556 176.870 0.401 0.000 1.008 102 L CA -0.802 54.105 54.840 0.113 0.000 0.818 102 L CB 2.452 44.401 42.059 -0.183 0.000 1.296 102 L HN 0.284 nan 8.230 nan 0.000 0.427 103 V N 1.732 121.864 119.914 0.363 0.000 2.628 103 V HA 0.775 4.893 4.120 -0.004 0.000 0.306 103 V C -0.379 175.823 176.094 0.179 0.000 1.045 103 V CA -0.119 62.259 62.300 0.130 0.000 0.905 103 V CB 2.201 33.878 31.823 -0.244 0.000 0.997 103 V HN 0.901 nan 8.190 nan 0.000 0.436 104 S N 4.944 120.792 115.700 0.247 0.000 2.548 104 S HA 0.931 5.399 4.470 -0.004 0.000 0.286 104 S C -0.567 174.138 174.600 0.175 0.000 1.098 104 S CA -0.333 58.026 58.200 0.265 0.000 0.930 104 S CB 1.888 65.385 63.200 0.494 0.000 1.070 104 S HN 1.649 nan 8.310 nan 0.000 0.480 105 A N 1.176 124.028 122.820 0.053 0.000 2.318 105 A HA 0.845 5.163 4.320 -0.004 0.000 0.317 105 A C -0.170 177.332 177.584 -0.137 0.000 1.159 105 A CA -0.685 51.349 52.037 -0.005 0.000 0.799 105 A CB 1.339 20.367 19.000 0.047 0.000 1.194 105 A HN 0.995 nan 8.150 nan 0.000 0.479 106 S N 0.737 116.305 115.700 -0.220 0.000 2.568 106 S HA 0.428 4.896 4.470 -0.004 0.000 0.293 106 S C -0.035 174.492 174.600 -0.123 0.000 1.089 106 S CA -0.565 57.425 58.200 -0.349 0.000 0.945 106 S CB 1.228 63.869 63.200 -0.933 0.000 1.077 106 S HN 0.590 nan 8.310 nan 0.000 0.485 107 D N 1.750 122.061 120.400 -0.150 0.000 2.351 107 D HA -0.075 4.562 4.640 -0.004 0.000 0.216 107 D C 1.031 177.381 176.300 0.083 0.000 0.968 107 D CA 0.992 54.919 54.000 -0.122 0.000 0.899 107 D CB -0.155 40.375 40.800 -0.449 0.000 0.907 107 D HN 0.772 nan 8.370 nan 0.000 0.514 108 D N 0.138 120.556 120.400 0.030 0.000 2.352 108 D HA -0.075 4.563 4.640 -0.004 0.000 0.232 108 D C 0.401 176.775 176.300 0.123 0.000 1.055 108 D CA 0.053 54.109 54.000 0.094 0.000 0.891 108 D CB -0.150 40.718 40.800 0.114 0.000 0.897 108 D HN 0.047 nan 8.370 nan 0.000 0.529 109 K N -1.680 118.805 120.400 0.142 0.000 3.512 109 K HA -0.156 4.162 4.320 -0.004 0.000 0.309 109 K C 0.022 176.721 176.600 0.164 0.000 1.350 109 K CA 1.302 57.685 56.287 0.160 0.000 0.960 109 K CB -2.433 30.150 32.500 0.138 0.000 1.290 109 K HN 0.572 nan 8.250 nan 0.000 0.454 110 T N -1.385 113.245 114.554 0.128 0.000 2.942 110 T HA 0.738 5.085 4.350 -0.004 0.000 0.289 110 T C -0.145 174.604 174.700 0.081 0.000 1.044 110 T CA -1.147 61.008 62.100 0.092 0.000 1.023 110 T CB 1.899 70.816 68.868 0.081 0.000 1.123 110 T HN 0.065 nan 8.240 nan 0.000 0.512 111 L N 0.998 122.166 121.223 -0.091 0.000 2.331 111 L HA 0.643 4.981 4.340 -0.004 0.000 0.275 111 L C 0.311 177.079 176.870 -0.170 0.000 1.022 111 L CA -0.694 54.088 54.840 -0.097 0.000 0.812 111 L CB 1.413 43.284 42.059 -0.314 0.000 1.257 111 L HN 0.651 nan 8.230 nan 0.000 0.435 112 K N 2.354 122.666 120.400 -0.146 0.000 2.270 112 K HA 0.656 4.974 4.320 -0.004 0.000 0.255 112 K C -1.193 175.033 176.600 -0.624 0.000 0.936 112 K CA -0.542 55.400 56.287 -0.575 0.000 0.809 112 K CB 2.195 34.046 32.500 -1.082 0.000 1.131 112 K HN 0.409 nan 8.250 nan 0.000 0.427 113 I N 2.136 122.324 120.570 -0.636 0.000 2.353 113 I HA 0.327 4.494 4.170 -0.004 0.000 0.293 113 I C -0.895 174.907 176.117 -0.525 0.000 0.992 113 I CA -0.657 60.410 61.300 -0.389 0.000 1.268 113 I CB 0.750 38.648 38.000 -0.169 0.000 1.387 113 I HN 0.400 nan 8.210 nan 0.000 0.478 114 W N 3.900 125.176 121.300 -0.039 0.000 2.666 114 W HA 0.341 4.996 4.660 -0.009 0.000 0.334 114 W C -0.316 176.171 176.519 -0.054 0.000 1.051 114 W CA -0.623 56.677 57.345 -0.076 0.000 1.224 114 W CB 0.961 30.347 29.460 -0.123 0.000 1.405 114 W HN 0.368 nan 8.180 nan 0.000 0.513 115 D N 1.330 121.825 120.400 0.158 0.000 2.325 115 D HA 0.152 4.790 4.640 -0.004 0.000 0.251 115 D C 0.752 177.087 176.300 0.059 0.000 1.196 115 D CA 0.013 54.065 54.000 0.086 0.000 0.866 115 D CB 1.483 42.312 40.800 0.048 0.000 1.101 115 D HN 0.189 nan 8.370 nan 0.000 0.476 116 V N 3.221 123.146 119.914 0.019 0.000 2.343 116 V HA -0.204 3.914 4.120 -0.004 0.000 0.247 116 V C 2.312 178.339 176.094 -0.112 0.000 1.051 116 V CA 1.891 64.148 62.300 -0.071 0.000 1.036 116 V CB -0.598 31.206 31.823 -0.032 0.000 0.654 116 V HN 0.719 nan 8.190 nan 0.000 0.451 117 S N 0.679 116.343 115.700 -0.060 0.000 2.356 117 S HA -0.184 4.284 4.470 -0.004 0.000 0.223 117 S C 2.188 176.743 174.600 -0.075 0.000 1.032 117 S CA 2.158 60.314 58.200 -0.074 0.000 1.005 117 S CB -0.341 62.846 63.200 -0.022 0.000 0.867 117 S HN 0.781 nan 8.310 nan 0.000 0.449 118 S N -0.521 115.155 115.700 -0.040 0.000 2.501 118 S HA 0.322 4.789 4.470 -0.004 0.000 0.220 118 S C 1.721 176.297 174.600 -0.039 0.000 0.997 118 S CA 0.999 59.180 58.200 -0.032 0.000 0.919 118 S CB -0.505 62.691 63.200 -0.006 0.000 0.778 118 S HN 1.377 nan 8.310 nan 0.000 0.523 119 G N 1.187 109.959 108.800 -0.046 0.000 2.189 119 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.267 119 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.267 119 G C 0.007 174.972 174.900 0.108 0.000 0.975 119 G CA 0.506 45.581 45.100 -0.042 0.000 0.644 119 G HN 0.505 nan 8.290 nan 0.000 0.537 120 K N 0.057 120.534 120.400 0.128 0.000 2.174 120 K HA 0.447 4.765 4.320 -0.004 0.000 0.275 120 K C 0.643 177.356 176.600 0.188 0.000 1.015 120 K CA -0.924 55.453 56.287 0.149 0.000 0.933 120 K CB 1.181 33.710 32.500 0.048 0.000 1.025 120 K HN 0.308 nan 8.250 nan 0.000 0.463 121 C N 4.982 124.311 119.300 0.048 0.000 2.627 121 C HA 0.139 4.597 4.460 -0.004 0.000 0.404 121 C C 1.979 176.808 174.990 -0.269 0.000 1.340 121 C CA -0.419 58.347 59.018 -0.421 0.000 1.758 121 C CB -1.572 25.795 27.740 -0.621 0.000 2.501 121 C HN 0.758 nan 8.230 nan 0.000 0.588 122 L N 3.903 124.958 121.223 -0.280 0.000 2.145 122 L HA 0.230 4.568 4.340 -0.004 0.000 0.201 122 L C 1.037 177.790 176.870 -0.195 0.000 1.075 122 L CA 1.046 55.784 54.840 -0.169 0.000 0.773 122 L CB -0.418 41.579 42.059 -0.104 0.000 0.936 122 L HN 0.553 nan 8.230 nan 0.000 0.451 123 K N -0.038 120.195 120.400 -0.279 0.000 2.469 123 K HA 0.422 4.739 4.320 -0.004 0.000 0.254 123 K C -1.073 175.322 176.600 -0.343 0.000 0.939 123 K CA -0.322 55.818 56.287 -0.244 0.000 0.812 123 K CB 2.331 34.717 32.500 -0.190 0.000 1.301 123 K HN -0.243 nan 8.250 nan 0.000 0.433 124 T N 2.683 117.075 114.554 -0.271 0.000 2.791 124 T HA 0.464 4.812 4.350 -0.004 0.000 0.288 124 T C 0.032 174.590 174.700 -0.237 0.000 0.999 124 T CA -0.625 61.309 62.100 -0.276 0.000 0.952 124 T CB 0.441 69.184 68.868 -0.209 0.000 0.938 124 T HN 0.211 nan 8.240 nan 0.000 0.444 125 L N 4.385 125.394 121.223 -0.357 0.000 2.261 125 L HA 0.470 4.808 4.340 -0.004 0.000 0.289 125 L C 0.409 177.065 176.870 -0.357 0.000 1.059 125 L CA -0.525 53.992 54.840 -0.538 0.000 0.816 125 L CB 0.320 41.594 42.059 -1.307 0.000 1.191 125 L HN 0.396 nan 8.230 nan 0.000 0.431 126 K N 2.160 122.559 120.400 -0.002 0.000 2.207 126 K HA 0.739 5.056 4.320 -0.004 0.000 0.255 126 K C 0.484 177.278 176.600 0.323 0.000 0.941 126 K CA -0.368 55.997 56.287 0.131 0.000 0.825 126 K CB 2.486 35.033 32.500 0.079 0.000 1.119 126 K HN 0.739 nan 8.250 nan 0.000 0.430 127 G N 0.951 109.921 108.800 0.284 0.000 3.859 127 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.198 127 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.198 127 G C -0.310 174.656 174.900 0.109 0.000 0.972 127 G CA -0.502 44.709 45.100 0.184 0.000 0.882 127 G HN 0.549 nan 8.290 nan 0.000 0.364 128 H N 1.844 121.071 119.070 0.262 0.000 2.897 128 H HA 0.334 4.887 4.556 -0.005 0.000 0.347 128 H C 1.373 176.760 175.328 0.098 0.000 1.068 128 H CA 1.237 57.385 56.048 0.167 0.000 1.426 128 H CB 1.571 31.457 29.762 0.207 0.000 1.410 128 H HN 0.367 nan 8.280 nan 0.000 0.597 129 S N 1.684 117.500 115.700 0.194 0.000 2.557 129 S HA 0.088 4.555 4.470 -0.004 0.000 0.223 129 S C 0.646 175.259 174.600 0.023 0.000 0.969 129 S CA -0.482 57.770 58.200 0.086 0.000 0.927 129 S CB 0.333 63.563 63.200 0.049 0.000 0.806 129 S HN 0.558 nan 8.310 nan 0.000 0.489 130 N N 0.119 118.836 118.700 0.027 0.000 3.243 130 N HA 0.328 5.066 4.740 -0.004 0.000 0.280 130 N C -1.588 173.870 175.510 -0.088 0.000 1.545 130 N CA -1.017 51.933 53.050 -0.167 0.000 0.854 130 N CB 0.489 38.867 38.487 -0.182 0.000 1.612 130 N HN 0.197 nan 8.380 nan 0.000 0.577 131 Y N 0.110 120.380 120.300 -0.050 0.000 2.811 131 Y HA 0.061 4.608 4.550 -0.005 0.000 0.334 131 Y C 0.683 176.588 175.900 0.007 0.000 1.247 131 Y CA -0.607 57.425 58.100 -0.115 0.000 1.526 131 Y CB 0.237 38.441 38.460 -0.427 0.000 1.284 131 Y HN -0.031 nan 8.280 nan 0.000 0.586 132 V N 5.190 125.208 119.914 0.172 0.000 2.432 132 V HA -0.047 4.071 4.120 -0.004 0.000 0.271 132 V C 0.156 176.391 176.094 0.234 0.000 1.046 132 V CA -0.100 62.266 62.300 0.110 0.000 0.945 132 V CB 0.463 32.336 31.823 0.084 0.000 0.992 132 V HN 0.820 nan 8.190 nan 0.000 0.471 133 F N 4.369 124.397 119.950 0.129 0.000 2.694 133 F HA 0.321 4.846 4.527 -0.003 0.000 0.292 133 F C 0.897 176.790 175.800 0.157 0.000 1.121 133 F CA -0.351 57.762 58.000 0.190 0.000 1.352 133 F CB 0.619 39.821 39.000 0.337 0.000 1.107 133 F HN 0.624 nan 8.300 nan 0.000 0.597 134 C N -0.493 118.940 119.300 0.222 0.000 3.170 134 C HA 0.777 5.235 4.460 -0.004 0.000 0.319 134 C C -0.597 174.501 174.990 0.180 0.000 1.260 134 C CA -1.371 57.749 59.018 0.171 0.000 1.374 134 C CB 0.826 28.692 27.740 0.210 0.000 1.739 134 C HN 0.502 nan 8.230 nan 0.000 0.479 135 C N 1.524 120.942 119.300 0.197 0.000 3.170 135 C HA 0.930 5.387 4.460 -0.004 0.000 0.319 135 C C -1.421 173.713 174.990 0.239 0.000 1.260 135 C CA -0.289 58.837 59.018 0.180 0.000 1.374 135 C CB 1.388 29.191 27.740 0.104 0.000 1.739 135 C HN 1.129 nan 8.230 nan 0.000 0.479 136 N N -0.128 118.720 118.700 0.246 0.000 2.504 136 N HA 0.548 5.286 4.740 -0.004 0.000 0.268 136 N C -1.755 173.975 175.510 0.365 0.000 1.184 136 N CA -0.303 52.972 53.050 0.375 0.000 0.875 136 N CB 1.730 40.513 38.487 0.493 0.000 1.630 136 N HN 0.749 nan 8.380 nan 0.000 0.486 137 F N 1.219 121.371 119.950 0.337 0.000 2.370 137 F HA 0.275 4.811 4.527 0.014 0.000 0.324 137 F C 1.455 177.353 175.800 0.162 0.000 1.116 137 F CA -0.479 57.662 58.000 0.236 0.000 1.123 137 F CB 0.743 39.842 39.000 0.166 0.000 1.238 137 F HN 0.445 nan 8.300 nan 0.000 0.536 138 N N 2.100 120.763 118.700 -0.063 0.000 2.381 138 N HA 0.209 4.947 4.740 -0.004 0.000 0.254 138 N C -2.428 173.002 175.510 -0.133 0.000 1.264 138 N CA -1.867 50.816 53.050 -0.610 0.000 0.942 138 N CB -0.182 37.419 38.487 -1.476 0.000 1.190 138 N HN 0.133 nan 8.380 nan 0.000 0.495 139 P HA -0.151 nan 4.420 nan 0.000 0.217 139 P C 1.328 178.604 177.300 -0.040 0.000 1.150 139 P CA 1.616 64.695 63.100 -0.035 0.000 0.832 139 P CB 0.147 31.823 31.700 -0.040 0.000 0.787 140 Q N -0.486 119.268 119.800 -0.076 0.000 2.291 140 Q HA -0.099 4.239 4.340 -0.004 0.000 0.205 140 Q C 0.295 176.284 176.000 -0.018 0.000 0.970 140 Q CA 1.244 57.019 55.803 -0.048 0.000 0.876 140 Q CB -0.282 28.420 28.738 -0.060 0.000 0.935 140 Q HN -0.026 nan 8.270 nan 0.000 0.455 141 S N 0.653 116.360 115.700 0.011 0.000 3.382 141 S HA -0.187 4.281 4.470 -0.004 0.000 0.293 141 S C 0.559 175.266 174.600 0.179 0.000 1.262 141 S CA 0.841 59.122 58.200 0.134 0.000 0.969 141 S CB -1.931 61.229 63.200 -0.067 0.000 1.136 141 S HN 0.807 nan 8.310 nan 0.000 0.635 142 N N 1.033 119.785 118.700 0.087 0.000 2.463 142 N HA 0.065 4.803 4.740 -0.004 0.000 0.181 142 N C 0.335 175.911 175.510 0.111 0.000 1.078 142 N CA 0.434 53.539 53.050 0.093 0.000 0.902 142 N CB -0.024 38.488 38.487 0.041 0.000 0.970 142 N HN 0.587 nan 8.380 nan 0.000 0.451 143 L N 0.215 121.493 121.223 0.093 0.000 2.333 143 L HA 0.591 4.929 4.340 -0.004 0.000 0.263 143 L C -0.593 176.361 176.870 0.140 0.000 1.014 143 L CA -1.004 53.903 54.840 0.111 0.000 0.820 143 L CB 2.332 44.434 42.059 0.072 0.000 1.352 143 L HN -0.167 nan 8.230 nan 0.000 0.421 144 I N 1.290 121.977 120.570 0.194 0.000 2.545 144 I HA 0.460 4.628 4.170 -0.004 0.000 0.292 144 I C -0.848 175.529 176.117 0.434 0.000 1.040 144 I CA -0.771 60.623 61.300 0.157 0.000 1.068 144 I CB 2.568 40.482 38.000 -0.143 0.000 1.251 144 I HN 0.187 nan 8.210 nan 0.000 0.424 145 V N 5.798 125.965 119.914 0.422 0.000 2.581 145 V HA 0.767 4.885 4.120 -0.004 0.000 0.303 145 V C -0.353 175.906 176.094 0.275 0.000 1.041 145 V CA -0.012 62.458 62.300 0.283 0.000 0.907 145 V CB 2.070 33.842 31.823 -0.084 0.000 0.994 145 V HN 0.873 nan 8.190 nan 0.000 0.442 146 S N 4.118 120.019 115.700 0.335 0.000 2.569 146 S HA 0.923 5.391 4.470 -0.004 0.000 0.280 146 S C -0.394 174.374 174.600 0.280 0.000 1.111 146 S CA -0.230 58.188 58.200 0.363 0.000 0.887 146 S CB 1.838 65.395 63.200 0.594 0.000 1.095 146 S HN 1.388 nan 8.310 nan 0.000 0.476 147 G N -0.017 108.892 108.800 0.182 0.000 2.524 147 G HA2 0.663 4.620 3.960 -0.004 0.000 0.310 147 G HA3 0.663 4.620 3.960 -0.004 0.000 0.310 147 G C -1.053 173.857 174.900 0.016 0.000 1.279 147 G CA -0.669 44.492 45.100 0.101 0.000 0.974 147 G HN 0.904 nan 8.290 nan 0.000 0.484 148 S N 0.296 115.950 115.700 -0.077 0.000 2.632 148 S HA 0.536 5.003 4.470 -0.004 0.000 0.289 148 S C 0.586 175.257 174.600 0.119 0.000 1.115 148 S CA -0.712 57.433 58.200 -0.091 0.000 0.889 148 S CB 1.072 63.967 63.200 -0.509 0.000 1.116 148 S HN 0.405 nan 8.310 nan 0.000 0.486 149 F N 1.208 121.118 119.950 -0.066 0.000 2.333 149 F HA -0.087 4.437 4.527 -0.005 0.000 0.300 149 F C 2.068 177.809 175.800 -0.098 0.000 1.083 149 F CA 1.188 59.130 58.000 -0.098 0.000 1.395 149 F CB 0.065 38.989 39.000 -0.126 0.000 1.056 149 F HN 0.719 nan 8.300 nan 0.000 0.529 150 D N 0.168 120.623 120.400 0.092 0.000 2.392 150 D HA -0.180 4.457 4.640 -0.004 0.000 0.228 150 D C 0.461 176.791 176.300 0.050 0.000 1.003 150 D CA 0.819 54.858 54.000 0.065 0.000 0.917 150 D CB -0.684 40.185 40.800 0.117 0.000 0.890 150 D HN 0.502 nan 8.370 nan 0.000 0.532 151 E N -1.759 118.458 120.200 0.027 0.000 4.028 151 E HA -0.189 4.159 4.350 -0.004 0.000 0.343 151 E C -0.364 176.277 176.600 0.068 0.000 0.700 151 E CA 0.901 57.320 56.400 0.032 0.000 1.288 151 E CB -2.031 27.682 29.700 0.022 0.000 1.677 151 E HN 0.526 nan 8.360 nan 0.000 0.424 152 S N -0.253 115.495 115.700 0.079 0.000 2.621 152 S HA 0.685 5.152 4.470 -0.004 0.000 0.302 152 S C -0.069 174.581 174.600 0.083 0.000 1.093 152 S CA -0.742 57.491 58.200 0.055 0.000 1.017 152 S CB 2.662 65.898 63.200 0.060 0.000 1.077 152 S HN 0.058 nan 8.310 nan 0.000 0.517 153 V N 2.590 122.461 119.914 -0.072 0.000 2.435 153 V HA 0.539 4.656 4.120 -0.004 0.000 0.290 153 V C 0.155 176.172 176.094 -0.129 0.000 1.030 153 V CA -0.666 61.580 62.300 -0.090 0.000 0.881 153 V CB 1.283 32.902 31.823 -0.339 0.000 0.983 153 V HN 0.892 nan 8.190 nan 0.000 0.445 154 R N 4.104 124.589 120.500 -0.025 0.000 2.664 154 R HA 0.731 5.069 4.340 -0.004 0.000 0.286 154 R C -1.172 174.958 176.300 -0.285 0.000 0.967 154 R CA -0.743 55.163 56.100 -0.323 0.000 0.933 154 R CB 2.264 32.148 30.300 -0.695 0.000 1.146 154 R HN 0.575 nan 8.270 nan 0.000 0.468 155 I N 1.512 121.833 120.570 -0.415 0.000 2.433 155 I HA 0.378 4.545 4.170 -0.004 0.000 0.292 155 I C -1.071 174.887 176.117 -0.265 0.000 1.001 155 I CA -0.567 60.641 61.300 -0.153 0.000 1.119 155 I CB 1.313 39.291 38.000 -0.035 0.000 1.289 155 I HN 0.382 nan 8.210 nan 0.000 0.438 156 W N 4.141 125.459 121.300 0.030 0.000 2.819 156 W HA 0.349 5.005 4.660 -0.007 0.000 0.337 156 W C -0.261 176.265 176.519 0.011 0.000 1.077 156 W CA -0.591 56.753 57.345 -0.001 0.000 1.226 156 W CB 0.960 30.404 29.460 -0.026 0.000 1.419 156 W HN 0.305 nan 8.180 nan 0.000 0.502 157 D N 1.736 122.275 120.400 0.231 0.000 2.317 157 D HA 0.077 4.715 4.640 -0.004 0.000 0.252 157 D C 0.923 177.307 176.300 0.140 0.000 1.174 157 D CA 0.202 54.290 54.000 0.147 0.000 0.866 157 D CB 1.977 42.835 40.800 0.097 0.000 1.127 157 D HN 0.220 nan 8.370 nan 0.000 0.467 158 V N 5.350 125.338 119.914 0.124 0.000 2.295 158 V HA -0.212 3.906 4.120 -0.004 0.000 0.246 158 V C 2.568 178.711 176.094 0.082 0.000 1.049 158 V CA 1.577 63.945 62.300 0.112 0.000 1.024 158 V CB -0.400 31.548 31.823 0.209 0.000 0.648 158 V HN 0.620 nan 8.190 nan 0.000 0.447 159 K N 0.100 120.546 120.400 0.077 0.000 2.057 159 K HA -0.187 4.130 4.320 -0.004 0.000 0.206 159 K C 2.193 178.815 176.600 0.038 0.000 1.050 159 K CA 2.052 58.370 56.287 0.053 0.000 0.935 159 K CB -0.169 32.360 32.500 0.048 0.000 0.715 159 K HN 0.691 nan 8.250 nan 0.000 0.439 160 T N -4.290 110.292 114.554 0.047 0.000 3.044 160 T HA 0.197 4.545 4.350 -0.004 0.000 0.255 160 T C 1.442 176.168 174.700 0.043 0.000 1.073 160 T CA 0.839 62.962 62.100 0.039 0.000 1.125 160 T CB 0.475 69.368 68.868 0.042 0.000 0.908 160 T HN 0.390 nan 8.240 nan 0.000 0.480 161 G N 1.477 110.316 108.800 0.065 0.000 2.217 161 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.246 161 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.246 161 G C 0.040 175.062 174.900 0.204 0.000 0.990 161 G CA 0.035 45.182 45.100 0.079 0.000 0.627 161 G HN 0.676 nan 8.290 nan 0.000 0.522 162 K N 0.379 120.879 120.400 0.166 0.000 2.350 162 K HA 0.407 4.725 4.320 -0.004 0.000 0.279 162 K C 0.700 177.395 176.600 0.158 0.000 1.027 162 K CA -0.124 56.253 56.287 0.149 0.000 0.969 162 K CB 1.094 33.630 32.500 0.059 0.000 0.954 162 K HN 0.265 nan 8.250 nan 0.000 0.474 163 C N 5.992 125.295 119.300 0.004 0.000 2.667 163 C HA 0.080 4.537 4.460 -0.004 0.000 0.392 163 C C 1.760 176.581 174.990 -0.282 0.000 1.332 163 C CA -0.450 58.292 59.018 -0.459 0.000 1.594 163 C CB -1.719 25.540 27.740 -0.802 0.000 2.345 163 C HN 0.825 nan 8.230 nan 0.000 0.594 164 L N 3.780 124.866 121.223 -0.229 0.000 2.109 164 L HA 0.107 4.444 4.340 -0.004 0.000 0.207 164 L C 1.183 177.947 176.870 -0.176 0.000 1.086 164 L CA 1.258 56.013 54.840 -0.141 0.000 0.760 164 L CB -0.386 41.634 42.059 -0.066 0.000 0.910 164 L HN 0.629 nan 8.230 nan 0.000 0.437 165 K N -0.946 119.297 120.400 -0.262 0.000 2.542 165 K HA 0.367 4.685 4.320 -0.004 0.000 0.259 165 K C -1.220 175.182 176.600 -0.330 0.000 0.932 165 K CA -0.393 55.753 56.287 -0.235 0.000 0.820 165 K CB 2.559 34.963 32.500 -0.160 0.000 1.345 165 K HN -0.297 nan 8.250 nan 0.000 0.432 166 T N 2.881 117.268 114.554 -0.278 0.000 2.809 166 T HA 0.400 4.747 4.350 -0.004 0.000 0.296 166 T C -0.535 174.023 174.700 -0.237 0.000 1.015 166 T CA -0.649 61.282 62.100 -0.282 0.000 0.954 166 T CB 0.278 69.000 68.868 -0.243 0.000 0.950 166 T HN 0.243 nan 8.240 nan 0.000 0.450 167 L N 5.666 126.705 121.223 -0.306 0.000 2.264 167 L HA 0.375 4.713 4.340 -0.004 0.000 0.289 167 L C -1.866 174.802 176.870 -0.336 0.000 1.044 167 L CA -2.384 52.216 54.840 -0.400 0.000 0.807 167 L CB 1.061 42.636 42.059 -0.806 0.000 1.192 167 L HN 0.328 nan 8.230 nan 0.000 0.425 168 P HA 0.055 nan 4.420 nan 0.000 0.235 168 P C 0.514 177.782 177.300 -0.053 0.000 1.765 168 P CA -0.009 63.041 63.100 -0.084 0.000 1.034 168 P CB 0.610 32.294 31.700 -0.027 0.000 1.984 169 A N 1.442 124.180 122.820 -0.137 0.000 1.898 169 A HA -0.022 4.295 4.320 -0.004 0.000 0.214 169 A C 0.553 178.072 177.584 -0.110 0.000 1.183 169 A CA 1.337 53.302 52.037 -0.120 0.000 0.622 169 A CB -0.580 18.279 19.000 -0.235 0.000 0.824 169 A HN 0.417 nan 8.150 nan 0.000 0.444 170 H N -2.999 116.122 119.070 0.084 0.000 2.943 170 H HA 0.471 5.024 4.556 -0.005 0.000 0.323 170 H C 0.127 175.468 175.328 0.022 0.000 1.296 170 H CA 0.001 56.088 56.048 0.065 0.000 1.155 170 H CB 1.510 31.296 29.762 0.041 0.000 1.882 170 H HN 0.113 nan 8.280 nan 0.000 0.553 171 S N -0.451 115.340 115.700 0.150 0.000 2.664 171 S HA 0.349 4.816 4.470 -0.004 0.000 0.245 171 S C -0.375 174.238 174.600 0.021 0.000 1.019 171 S CA -0.448 57.787 58.200 0.059 0.000 0.996 171 S CB 0.184 63.406 63.200 0.036 0.000 0.878 171 S HN 0.456 nan 8.310 nan 0.000 0.493 172 D N 0.986 121.398 120.400 0.020 0.000 2.643 172 D HA 0.416 5.054 4.640 -0.004 0.000 0.283 172 D C -3.233 172.994 176.300 -0.122 0.000 1.242 172 D CA -1.627 52.330 54.000 -0.072 0.000 0.863 172 D CB 1.571 42.338 40.800 -0.055 0.000 1.382 172 D HN -0.129 nan 8.370 nan 0.000 0.444 173 P HA -0.024 nan 4.420 nan 0.000 0.264 173 P C -0.277 176.885 177.300 -0.230 0.000 1.179 173 P CA 0.033 62.886 63.100 -0.412 0.000 0.763 173 P CB 0.452 31.486 31.700 -1.109 0.000 0.806 174 V N 3.368 123.170 119.914 -0.186 0.000 2.427 174 V HA 0.020 4.138 4.120 -0.004 0.000 0.268 174 V C 1.589 177.629 176.094 -0.089 0.000 1.046 174 V CA 0.700 62.900 62.300 -0.168 0.000 0.970 174 V CB 0.365 32.165 31.823 -0.038 0.000 1.001 174 V HN 0.693 nan 8.190 nan 0.000 0.476 175 S N 3.564 119.163 115.700 -0.168 0.000 2.446 175 S HA 0.404 4.872 4.470 -0.004 0.000 0.225 175 S C 0.697 175.386 174.600 0.148 0.000 1.016 175 S CA 0.409 58.595 58.200 -0.024 0.000 0.943 175 S CB 0.290 63.311 63.200 -0.298 0.000 0.786 175 S HN 1.178 nan 8.310 nan 0.000 0.508 176 A N 0.688 123.501 122.820 -0.010 0.000 2.589 176 A HA 0.681 4.999 4.320 -0.004 0.000 0.296 176 A C -0.998 176.566 177.584 -0.033 0.000 1.062 176 A CA -0.523 51.488 52.037 -0.043 0.000 0.686 176 A CB 1.545 20.357 19.000 -0.314 0.000 1.282 176 A HN 1.034 nan 8.150 nan 0.000 0.404 177 V N -0.395 119.541 119.914 0.037 0.000 2.841 177 V HA 0.941 5.058 4.120 -0.004 0.000 0.310 177 V C -0.885 175.303 176.094 0.156 0.000 1.090 177 V CA -0.586 61.745 62.300 0.053 0.000 0.930 177 V CB 1.549 33.400 31.823 0.047 0.000 1.014 177 V HN 1.523 nan 8.190 nan 0.000 0.425 178 H N 2.637 121.702 119.070 -0.008 0.000 3.129 178 H HA 0.636 5.187 4.556 -0.008 0.000 0.342 178 H C -1.927 173.526 175.328 0.209 0.000 1.092 178 H CA -0.800 55.335 56.048 0.145 0.000 1.310 178 H CB 1.573 31.428 29.762 0.154 0.000 1.932 178 H HN 0.672 nan 8.280 nan 0.000 0.507 179 F N 3.486 123.403 119.950 -0.056 0.000 2.382 179 F HA 0.190 4.719 4.527 0.003 0.000 0.331 179 F C 1.314 176.926 175.800 -0.313 0.000 1.121 179 F CA -0.244 57.714 58.000 -0.070 0.000 1.183 179 F CB 0.659 39.635 39.000 -0.041 0.000 1.207 179 F HN 0.683 nan 8.300 nan 0.000 0.555 180 N N 2.082 120.596 118.700 -0.310 0.000 2.322 180 N HA 0.084 4.822 4.740 -0.004 0.000 0.270 180 N C 1.005 176.325 175.510 -0.317 0.000 1.286 180 N CA -0.364 52.203 53.050 -0.806 0.000 0.948 180 N CB 0.183 37.812 38.487 -1.429 0.000 1.164 180 N HN 0.602 nan 8.380 nan 0.000 0.551 181 R N -0.764 119.567 120.500 -0.281 0.000 2.127 181 R HA -0.150 4.187 4.340 -0.004 0.000 0.238 181 R C 0.038 176.277 176.300 -0.102 0.000 1.134 181 R CA 1.999 58.023 56.100 -0.127 0.000 0.975 181 R CB -0.329 29.912 30.300 -0.098 0.000 0.865 181 R HN 0.820 nan 8.270 nan 0.000 0.447 182 D N -2.339 117.986 120.400 -0.124 0.000 2.363 182 D HA 0.092 4.730 4.640 -0.004 0.000 0.214 182 D C 1.008 177.262 176.300 -0.077 0.000 1.093 182 D CA 0.661 54.610 54.000 -0.085 0.000 0.837 182 D CB 0.369 41.127 40.800 -0.070 0.000 0.948 182 D HN 0.292 nan 8.370 nan 0.000 0.507 183 G N 0.680 109.439 108.800 -0.069 0.000 2.184 183 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.264 183 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.264 183 G C 1.213 176.185 174.900 0.121 0.000 0.975 183 G CA 0.946 46.035 45.100 -0.019 0.000 0.642 183 G HN 0.693 nan 8.290 nan 0.000 0.536 184 S N -0.924 114.800 115.700 0.040 0.000 2.489 184 S HA 0.505 4.973 4.470 -0.004 0.000 0.228 184 S C 0.871 175.524 174.600 0.089 0.000 0.995 184 S CA 0.686 58.920 58.200 0.058 0.000 0.934 184 S CB 0.253 63.457 63.200 0.007 0.000 0.771 184 S HN 0.616 nan 8.310 nan 0.000 0.522 185 L N 0.828 122.088 121.223 0.062 0.000 2.370 185 L HA 0.645 4.983 4.340 -0.004 0.000 0.266 185 L C -0.997 175.966 176.870 0.155 0.000 1.002 185 L CA -0.938 53.942 54.840 0.067 0.000 0.818 185 L CB 2.125 44.123 42.059 -0.101 0.000 1.325 185 L HN 0.110 nan 8.230 nan 0.000 0.418 186 I N 2.014 122.683 120.570 0.166 0.000 2.474 186 I HA 0.418 4.585 4.170 -0.004 0.000 0.294 186 I C -0.511 175.756 176.117 0.250 0.000 1.005 186 I CA -0.779 60.568 61.300 0.079 0.000 1.113 186 I CB 2.415 40.320 38.000 -0.159 0.000 1.289 186 I HN 0.200 nan 8.210 nan 0.000 0.436 187 V N 6.020 126.014 119.914 0.133 0.000 2.472 187 V HA 0.692 4.810 4.120 -0.004 0.000 0.290 187 V C -0.093 176.012 176.094 0.020 0.000 1.037 187 V CA 0.048 62.290 62.300 -0.098 0.000 0.908 187 V CB 1.794 33.209 31.823 -0.680 0.000 0.985 187 V HN 0.893 nan 8.190 nan 0.000 0.454 188 S N 4.465 120.248 115.700 0.138 0.000 2.634 188 S HA 0.922 5.390 4.470 -0.004 0.000 0.296 188 S C -0.539 174.102 174.600 0.068 0.000 1.104 188 S CA -0.172 58.120 58.200 0.153 0.000 0.920 188 S CB 2.043 65.483 63.200 0.400 0.000 1.111 188 S HN 1.418 nan 8.310 nan 0.000 0.493 189 S N 0.026 115.653 115.700 -0.122 0.000 2.618 189 S HA 0.890 5.357 4.470 -0.004 0.000 0.277 189 S C -0.756 173.532 174.600 -0.521 0.000 1.138 189 S CA -0.610 57.433 58.200 -0.261 0.000 0.844 189 S CB 1.427 64.480 63.200 -0.245 0.000 1.127 189 S HN 1.617 nan 8.310 nan 0.000 0.474 190 S N -0.535 114.865 115.700 -0.500 0.000 2.552 190 S HA 0.454 4.922 4.470 -0.004 0.000 0.272 190 S C -0.491 173.933 174.600 -0.293 0.000 1.150 190 S CA -0.695 57.207 58.200 -0.497 0.000 0.849 190 S CB 0.388 63.134 63.200 -0.755 0.000 1.113 190 S HN 0.694 nan 8.310 nan 0.000 0.458 191 Y N 1.672 121.818 120.300 -0.256 0.000 2.446 191 Y HA -0.164 4.384 4.550 -0.003 0.000 0.287 191 Y C 2.154 177.978 175.900 -0.127 0.000 1.159 191 Y CA 1.679 59.666 58.100 -0.188 0.000 1.297 191 Y CB -0.294 38.028 38.460 -0.230 0.000 0.974 191 Y HN 0.821 nan 8.280 nan 0.000 0.557 192 D N -0.915 119.508 120.400 0.038 0.000 2.384 192 D HA -0.051 4.586 4.640 -0.004 0.000 0.222 192 D C 1.892 178.215 176.300 0.039 0.000 0.976 192 D CA 1.145 55.174 54.000 0.049 0.000 0.915 192 D CB -0.476 40.379 40.800 0.092 0.000 0.896 192 D HN 0.381 nan 8.370 nan 0.000 0.523 193 G N -0.730 108.074 108.800 0.008 0.000 2.176 193 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.232 193 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.232 193 G C 0.020 174.918 174.900 -0.003 0.000 0.986 193 G CA 0.181 45.281 45.100 0.001 0.000 0.643 193 G HN 0.407 nan 8.290 nan 0.000 0.522 194 L N 0.453 121.692 121.223 0.028 0.000 2.325 194 L HA 0.688 5.025 4.340 -0.004 0.000 0.278 194 L C 0.603 177.492 176.870 0.031 0.000 1.023 194 L CA -1.031 53.830 54.840 0.034 0.000 0.811 194 L CB 1.975 44.093 42.059 0.098 0.000 1.249 194 L HN 0.302 nan 8.230 nan 0.000 0.431 195 C N 3.798 123.043 119.300 -0.091 0.000 2.329 195 C HA 0.665 5.123 4.460 -0.004 0.000 0.329 195 C C -0.038 174.875 174.990 -0.128 0.000 1.275 195 C CA -0.474 58.469 59.018 -0.124 0.000 1.726 195 C CB 0.739 28.290 27.740 -0.315 0.000 2.291 195 C HN 0.897 nan 8.230 nan 0.000 0.514 196 R N 3.948 124.418 120.500 -0.049 0.000 2.795 196 R HA 0.770 5.108 4.340 -0.004 0.000 0.275 196 R C -1.613 174.489 176.300 -0.331 0.000 0.981 196 R CA -0.704 55.232 56.100 -0.273 0.000 0.917 196 R CB 1.970 32.028 30.300 -0.404 0.000 1.202 196 R HN 0.656 nan 8.270 nan 0.000 0.469 197 I N 1.123 121.371 120.570 -0.536 0.000 2.466 197 I HA 0.358 4.526 4.170 -0.004 0.000 0.289 197 I C -1.249 174.595 176.117 -0.456 0.000 1.026 197 I CA -0.189 60.936 61.300 -0.291 0.000 1.078 197 I CB 1.378 39.342 38.000 -0.061 0.000 1.249 197 I HN 0.406 nan 8.210 nan 0.000 0.429 198 W N 3.828 125.126 121.300 -0.003 0.000 2.702 198 W HA 0.419 5.075 4.660 -0.007 0.000 0.331 198 W C -0.269 176.258 176.519 0.012 0.000 1.049 198 W CA -0.670 56.671 57.345 -0.008 0.000 1.230 198 W CB 1.149 30.587 29.460 -0.037 0.000 1.408 198 W HN 0.379 nan 8.180 nan 0.000 0.492 199 D N 1.230 121.767 120.400 0.228 0.000 2.358 199 D HA 0.089 4.726 4.640 -0.004 0.000 0.258 199 D C 1.178 177.582 176.300 0.173 0.000 1.223 199 D CA 0.605 54.701 54.000 0.160 0.000 0.886 199 D CB 1.155 42.024 40.800 0.114 0.000 1.120 199 D HN 0.323 nan 8.370 nan 0.000 0.482 200 T N 2.824 117.480 114.554 0.170 0.000 2.665 200 T HA -0.232 4.116 4.350 -0.004 0.000 0.268 200 T C 1.816 176.595 174.700 0.132 0.000 1.035 200 T CA 1.497 63.711 62.100 0.190 0.000 1.151 200 T CB -0.187 68.855 68.868 0.289 0.000 0.862 200 T HN 0.577 nan 8.240 nan 0.000 0.438 201 A N 1.457 124.339 122.820 0.104 0.000 1.872 201 A HA -0.041 4.277 4.320 -0.004 0.000 0.214 201 A C 2.541 180.161 177.584 0.059 0.000 1.187 201 A CA 1.992 54.072 52.037 0.071 0.000 0.614 201 A CB -0.620 18.413 19.000 0.056 0.000 0.826 201 A HN 0.593 nan 8.150 nan 0.000 0.442 202 S N -2.639 113.103 115.700 0.069 0.000 2.503 202 S HA 0.384 4.851 4.470 -0.004 0.000 0.215 202 S C 1.540 176.183 174.600 0.070 0.000 1.003 202 S CA 1.192 59.428 58.200 0.059 0.000 0.910 202 S CB 0.015 63.250 63.200 0.058 0.000 0.790 202 S HN 1.930 nan 8.310 nan 0.000 0.514 203 G N 0.977 109.839 108.800 0.103 0.000 2.184 203 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.264 203 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.264 203 G C -0.081 174.973 174.900 0.257 0.000 0.975 203 G CA 0.400 45.577 45.100 0.129 0.000 0.642 203 G HN 0.743 nan 8.290 nan 0.000 0.536 204 Q N -0.013 119.908 119.800 0.201 0.000 2.337 204 Q HA 0.345 4.682 4.340 -0.004 0.000 0.270 204 Q C 0.682 176.793 176.000 0.186 0.000 1.002 204 Q CA -0.139 55.771 55.803 0.179 0.000 0.888 204 Q CB 0.524 29.309 28.738 0.080 0.000 1.222 204 Q HN 0.484 nan 8.270 nan 0.000 0.400 205 C N 6.197 125.499 119.300 0.005 0.000 2.624 205 C HA 0.166 4.623 4.460 -0.004 0.000 0.397 205 C C 1.525 176.325 174.990 -0.317 0.000 1.331 205 C CA -0.420 58.258 59.018 -0.567 0.000 1.716 205 C CB -1.402 25.864 27.740 -0.791 0.000 2.452 205 C HN 0.960 nan 8.230 nan 0.000 0.586 206 L N 3.626 124.680 121.223 -0.280 0.000 2.249 206 L HA 0.238 4.575 4.340 -0.004 0.000 0.207 206 L C 1.008 177.801 176.870 -0.128 0.000 1.090 206 L CA 0.839 55.608 54.840 -0.118 0.000 0.802 206 L CB -0.333 41.732 42.059 0.009 0.000 0.947 206 L HN 0.631 nan 8.230 nan 0.000 0.453 207 K N -0.892 119.379 120.400 -0.215 0.000 2.557 207 K HA 0.351 4.669 4.320 -0.004 0.000 0.261 207 K C -1.396 175.048 176.600 -0.260 0.000 0.932 207 K CA -0.342 55.848 56.287 -0.162 0.000 0.829 207 K CB 2.340 34.838 32.500 -0.003 0.000 1.358 207 K HN -0.321 nan 8.250 nan 0.000 0.430 208 T N 3.515 117.938 114.554 -0.219 0.000 2.812 208 T HA 0.475 4.823 4.350 -0.004 0.000 0.282 208 T C -0.912 173.660 174.700 -0.215 0.000 0.990 208 T CA -0.621 61.343 62.100 -0.227 0.000 0.960 208 T CB 0.496 69.250 68.868 -0.190 0.000 0.948 208 T HN 0.274 nan 8.240 nan 0.000 0.438 209 L N 4.506 125.543 121.223 -0.310 0.000 2.329 209 L HA 0.755 5.093 4.340 -0.004 0.000 0.279 209 L C -0.547 176.053 176.870 -0.450 0.000 1.014 209 L CA -0.957 53.580 54.840 -0.505 0.000 0.814 209 L CB 1.739 43.236 42.059 -0.936 0.000 1.257 209 L HN 0.578 nan 8.230 nan 0.000 0.424 210 I N 1.353 121.767 120.570 -0.260 0.000 2.771 210 I HA 0.256 4.423 4.170 -0.004 0.000 0.291 210 I C -1.583 174.700 176.117 0.277 0.000 1.527 210 I CA -0.379 60.921 61.300 -0.000 0.000 1.024 210 I CB 2.522 40.519 38.000 -0.005 0.000 1.388 210 I HN 0.527 nan 8.210 nan 0.000 0.447 211 D N 3.702 124.316 120.400 0.356 0.000 2.506 211 D HA 0.161 4.798 4.640 -0.004 0.000 0.272 211 D C 0.755 177.138 176.300 0.139 0.000 1.214 211 D CA 0.385 54.568 54.000 0.306 0.000 1.067 211 D CB 1.519 42.472 40.800 0.256 0.000 1.117 211 D HN 0.745 nan 8.370 nan 0.000 0.578 212 D N -0.757 119.692 120.400 0.083 0.000 5.512 212 D HA -0.264 4.374 4.640 -0.004 0.000 0.218 212 D C -0.093 176.232 176.300 0.041 0.000 1.637 212 D CA 1.952 55.977 54.000 0.042 0.000 0.824 212 D CB 0.171 40.982 40.800 0.018 0.000 0.855 212 D HN 0.281 nan 8.370 nan 0.000 0.741 213 D N -2.514 117.916 120.400 0.051 0.000 2.531 213 D HA 0.257 4.894 4.640 -0.004 0.000 0.244 213 D C -1.068 175.260 176.300 0.047 0.000 1.090 213 D CA -0.727 53.297 54.000 0.038 0.000 0.989 213 D CB 0.881 41.698 40.800 0.028 0.000 1.433 213 D HN 0.181 nan 8.370 nan 0.000 0.492 214 N N 0.326 119.045 118.700 0.033 0.000 2.610 214 N HA 0.254 4.991 4.740 -0.004 0.000 0.309 214 N C -2.582 172.941 175.510 0.022 0.000 1.536 214 N CA -1.043 52.024 53.050 0.030 0.000 0.954 214 N CB 0.128 38.628 38.487 0.022 0.000 1.310 214 N HN 0.131 nan 8.380 nan 0.000 0.502 215 P HA 0.252 nan 4.420 nan 0.000 0.268 215 P C -2.630 174.673 177.300 0.005 0.000 1.208 215 P CA -0.758 62.351 63.100 0.015 0.000 0.777 215 P CB -0.222 31.488 31.700 0.017 0.000 0.875 216 P HA -0.031 nan 4.420 nan 0.000 0.265 216 P C -0.509 176.736 177.300 -0.092 0.000 1.187 216 P CA 0.389 63.469 63.100 -0.032 0.000 0.766 216 P CB 0.167 31.874 31.700 0.011 0.000 0.820 217 V N 2.946 122.771 119.914 -0.149 0.000 2.348 217 V HA 0.114 4.231 4.120 -0.004 0.000 0.270 217 V C 1.255 177.190 176.094 -0.266 0.000 1.037 217 V CA 0.321 62.530 62.300 -0.152 0.000 0.872 217 V CB 0.672 32.416 31.823 -0.133 0.000 1.002 217 V HN 0.666 nan 8.190 nan 0.000 0.464 218 S N 3.631 119.218 115.700 -0.188 0.000 2.502 218 S HA 0.320 4.788 4.470 -0.004 0.000 0.215 218 S C -0.101 174.482 174.600 -0.029 0.000 1.009 218 S CA -0.028 58.043 58.200 -0.215 0.000 0.908 218 S CB 0.226 63.362 63.200 -0.107 0.000 0.801 218 S HN 0.585 nan 8.310 nan 0.000 0.505 219 F N -0.008 119.846 119.950 -0.161 0.000 2.678 219 F HA 0.700 5.223 4.527 -0.008 0.000 0.308 219 F C -1.688 174.055 175.800 -0.095 0.000 1.118 219 F CA -0.923 56.988 58.000 -0.149 0.000 0.959 219 F CB 1.813 40.717 39.000 -0.160 0.000 1.305 219 F HN -0.074 nan 8.300 nan 0.000 0.443 220 V N 4.716 123.844 119.914 -1.310 0.000 3.147 220 V HA 0.737 4.855 4.120 -0.004 0.000 0.299 220 V C -1.922 173.536 176.094 -1.060 0.000 1.302 220 V CA -0.486 61.295 62.300 -0.866 0.000 1.015 220 V CB 2.448 34.013 31.823 -0.430 0.000 1.086 220 V HN 1.025 nan 8.190 nan 0.000 0.437 221 K N 3.710 123.841 120.400 -0.448 0.000 2.587 221 K HA 0.508 4.826 4.320 -0.004 0.000 0.276 221 K C -1.822 174.893 176.600 0.192 0.000 0.956 221 K CA -0.758 55.425 56.287 -0.173 0.000 0.857 221 K CB 1.547 33.933 32.500 -0.190 0.000 1.431 221 K HN 0.377 nan 8.250 nan 0.000 0.420 222 F N 1.947 122.253 119.950 0.594 0.000 2.410 222 F HA 0.139 4.665 4.527 -0.002 0.000 0.334 222 F C 1.308 177.290 175.800 0.303 0.000 1.134 222 F CA 0.296 58.526 58.000 0.382 0.000 1.227 222 F CB 1.353 40.499 39.000 0.243 0.000 1.194 222 F HN 0.698 nan 8.300 nan 0.000 0.571 223 S N 2.446 118.290 115.700 0.240 0.000 2.572 223 S HA 0.072 4.540 4.470 -0.004 0.000 0.267 223 S C -1.883 172.644 174.600 -0.122 0.000 1.361 223 S CA -0.997 56.907 58.200 -0.493 0.000 1.009 223 S CB 0.732 63.663 63.200 -0.448 0.000 0.888 223 S HN 0.409 nan 8.310 nan 0.000 0.553 224 P HA -0.144 nan 4.420 nan 0.000 0.216 224 P C 1.010 178.310 177.300 -0.001 0.000 1.153 224 P CA 1.531 64.629 63.100 -0.003 0.000 0.858 224 P CB -0.240 31.461 31.700 0.001 0.000 0.789 225 N N -1.262 117.426 118.700 -0.020 0.000 2.521 225 N HA 0.025 4.763 4.740 -0.004 0.000 0.188 225 N C 1.284 176.766 175.510 -0.047 0.000 1.146 225 N CA 1.056 54.096 53.050 -0.017 0.000 0.893 225 N CB -1.301 37.189 38.487 0.005 0.000 0.975 225 N HN 0.183 nan 8.380 nan 0.000 0.451 226 G N 0.177 108.956 108.800 -0.034 0.000 2.189 226 G HA2 -0.408 3.549 3.960 -0.004 0.000 0.267 226 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.267 226 G C 0.942 175.828 174.900 -0.024 0.000 0.975 226 G CA 0.814 45.855 45.100 -0.097 0.000 0.644 226 G HN 0.512 nan 8.290 nan 0.000 0.537 227 K N -1.249 119.106 120.400 -0.076 0.000 2.305 227 K HA 0.243 4.560 4.320 -0.004 0.000 0.199 227 K C 0.554 176.951 176.600 -0.338 0.000 1.047 227 K CA 0.724 56.844 56.287 -0.278 0.000 0.976 227 K CB 0.109 32.282 32.500 -0.545 0.000 0.765 227 K HN 0.569 nan 8.250 nan 0.000 0.474 228 Y N -0.597 119.864 120.300 0.269 0.000 2.630 228 Y HA 0.509 5.055 4.550 -0.007 0.000 0.337 228 Y C -0.274 175.859 175.900 0.388 0.000 1.051 228 Y CA -1.336 56.962 58.100 0.330 0.000 1.121 228 Y CB 1.566 40.197 38.460 0.286 0.000 1.299 228 Y HN -0.266 nan 8.280 nan 0.000 0.498 229 I N 2.258 123.174 120.570 0.578 0.000 2.499 229 I HA 0.256 4.423 4.170 -0.004 0.000 0.288 229 I C -1.537 174.862 176.117 0.471 0.000 1.048 229 I CA -0.757 60.763 61.300 0.366 0.000 1.062 229 I CB 1.975 40.030 38.000 0.092 0.000 1.238 229 I HN 0.307 nan 8.210 nan 0.000 0.426 230 L N 7.112 128.594 121.223 0.431 0.000 2.275 230 L HA 0.833 5.170 4.340 -0.004 0.000 0.288 230 L C -0.343 176.646 176.870 0.199 0.000 1.046 230 L CA 0.077 55.093 54.840 0.294 0.000 0.805 230 L CB 1.168 43.269 42.059 0.070 0.000 1.193 230 L HN 0.678 nan 8.230 nan 0.000 0.426 231 A N 4.575 127.532 122.820 0.228 0.000 2.374 231 A HA 0.903 5.221 4.320 -0.004 0.000 0.305 231 A C -0.820 176.868 177.584 0.174 0.000 1.053 231 A CA -0.196 51.931 52.037 0.150 0.000 0.726 231 A CB 1.293 20.379 19.000 0.143 0.000 1.229 231 A HN 1.006 nan 8.150 nan 0.000 0.431 232 A N 1.869 124.789 122.820 0.167 0.000 2.305 232 A HA 0.820 5.138 4.320 -0.004 0.000 0.322 232 A C 0.380 178.017 177.584 0.089 0.000 1.187 232 A CA 0.090 52.214 52.037 0.144 0.000 0.825 232 A CB 0.388 19.491 19.000 0.172 0.000 1.164 232 A HN 1.514 nan 8.150 nan 0.000 0.498 233 T N -0.137 114.465 114.554 0.081 0.000 2.912 233 T HA 0.550 4.897 4.350 -0.004 0.000 0.288 233 T C 0.169 174.883 174.700 0.024 0.000 1.030 233 T CA -0.696 61.427 62.100 0.038 0.000 1.020 233 T CB 0.983 69.882 68.868 0.050 0.000 1.056 233 T HN 0.381 nan 8.240 nan 0.000 0.480 234 L N 2.047 123.268 121.223 -0.004 0.000 2.855 234 L HA 0.204 4.541 4.340 -0.004 0.000 0.245 234 L C 0.379 177.243 176.870 -0.010 0.000 1.276 234 L CA -0.010 54.826 54.840 -0.007 0.000 1.118 234 L CB -0.836 41.216 42.059 -0.011 0.000 1.444 234 L HN 0.773 nan 8.230 nan 0.000 0.440 235 D N -1.834 118.560 120.400 -0.011 0.000 2.696 235 D HA 0.016 4.653 4.640 -0.004 0.000 0.269 235 D C 0.100 176.371 176.300 -0.049 0.000 1.319 235 D CA -0.609 53.378 54.000 -0.021 0.000 0.826 235 D CB -0.149 40.649 40.800 -0.005 0.000 1.086 235 D HN 0.101 nan 8.370 nan 0.000 0.481 236 N N -0.092 118.551 118.700 -0.095 0.000 2.783 236 N HA -0.120 4.617 4.740 -0.004 0.000 0.247 236 N C -0.938 174.487 175.510 -0.141 0.000 1.089 236 N CA 1.020 53.917 53.050 -0.254 0.000 0.690 236 N CB -1.901 36.438 38.487 -0.248 0.000 0.991 236 N HN 0.357 nan 8.380 nan 0.000 0.552 237 T N 0.652 115.230 114.554 0.041 0.000 2.916 237 T HA 0.628 4.975 4.350 -0.004 0.000 0.298 237 T C 0.225 175.020 174.700 0.159 0.000 1.031 237 T CA -0.576 61.602 62.100 0.130 0.000 0.993 237 T CB 2.400 71.297 68.868 0.049 0.000 1.045 237 T HN 0.089 nan 8.240 nan 0.000 0.454 238 L N 2.707 123.986 121.223 0.094 0.000 2.329 238 L HA 0.632 4.969 4.340 -0.004 0.000 0.279 238 L C -0.030 176.873 176.870 0.054 0.000 1.014 238 L CA -0.820 54.032 54.840 0.021 0.000 0.814 238 L CB 1.602 43.539 42.059 -0.203 0.000 1.257 238 L HN 0.400 nan 8.230 nan 0.000 0.424 239 K N 2.955 123.426 120.400 0.118 0.000 2.371 239 K HA 0.530 4.848 4.320 -0.004 0.000 0.251 239 K C -1.430 175.277 176.600 0.178 0.000 0.934 239 K CA -0.910 55.415 56.287 0.063 0.000 0.798 239 K CB 2.949 35.458 32.500 0.014 0.000 1.204 239 K HN 0.255 nan 8.250 nan 0.000 0.427 240 L N 2.923 124.196 121.223 0.082 0.000 2.257 240 L HA 0.435 4.772 4.340 -0.004 0.000 0.290 240 L C -1.659 175.272 176.870 0.102 0.000 1.044 240 L CA -0.045 54.917 54.840 0.204 0.000 0.810 240 L CB 0.286 42.472 42.059 0.212 0.000 1.193 240 L HN 0.490 nan 8.230 nan 0.000 0.425 241 W N 3.632 125.061 121.300 0.215 0.000 2.551 241 W HA 0.349 5.005 4.660 -0.006 0.000 0.330 241 W C -0.067 176.673 176.519 0.368 0.000 1.063 241 W CA -0.429 57.046 57.345 0.217 0.000 1.222 241 W CB 1.021 30.577 29.460 0.161 0.000 1.349 241 W HN 0.442 nan 8.180 nan 0.000 0.536 242 D N 2.236 122.961 120.400 0.543 0.000 2.325 242 D HA -0.063 4.575 4.640 -0.004 0.000 0.251 242 D C 0.518 177.022 176.300 0.341 0.000 1.196 242 D CA -0.089 54.174 54.000 0.439 0.000 0.866 242 D CB 0.761 41.743 40.800 0.304 0.000 1.101 242 D HN 0.468 nan 8.370 nan 0.000 0.476 243 Y N 4.633 125.052 120.300 0.198 0.000 2.109 243 Y HA -0.171 4.378 4.550 -0.002 0.000 0.285 243 Y C 2.422 178.380 175.900 0.096 0.000 1.131 243 Y CA 2.691 60.883 58.100 0.154 0.000 1.121 243 Y CB -0.682 37.896 38.460 0.198 0.000 0.987 243 Y HN 0.506 nan 8.280 nan 0.000 0.495 244 S N 0.818 116.335 115.700 -0.305 0.000 2.372 244 S HA -0.231 4.236 4.470 -0.004 0.000 0.227 244 S C 1.895 176.364 174.600 -0.218 0.000 1.044 244 S CA 2.207 60.216 58.200 -0.319 0.000 1.050 244 S CB -0.526 62.606 63.200 -0.114 0.000 0.901 244 S HN 0.427 nan 8.310 nan 0.000 0.447 245 K N 0.045 120.398 120.400 -0.078 0.000 2.393 245 K HA 0.237 4.555 4.320 -0.004 0.000 0.193 245 K C 1.191 177.805 176.600 0.023 0.000 1.026 245 K CA 0.650 56.925 56.287 -0.019 0.000 1.064 245 K CB -0.420 32.096 32.500 0.027 0.000 0.833 245 K HN 0.707 nan 8.250 nan 0.000 0.521 246 G N 2.405 111.235 108.800 0.051 0.000 2.323 246 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.292 246 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.292 246 G C -0.228 174.911 174.900 0.398 0.000 1.040 246 G CA 0.680 45.892 45.100 0.187 0.000 0.942 246 G HN 0.248 nan 8.290 nan 0.000 0.506 247 K N -0.833 119.785 120.400 0.364 0.000 2.371 247 K HA 0.606 4.924 4.320 -0.004 0.000 0.251 247 K C 0.078 176.595 176.600 -0.138 0.000 0.934 247 K CA -0.587 55.767 56.287 0.111 0.000 0.798 247 K CB 1.629 34.155 32.500 0.044 0.000 1.204 247 K HN 0.474 nan 8.250 nan 0.000 0.427 248 C N 5.927 124.809 119.300 -0.696 0.000 2.415 248 C HA 0.385 4.843 4.460 -0.004 0.000 0.369 248 C C 1.083 175.806 174.990 -0.445 0.000 1.279 248 C CA -0.445 57.953 59.018 -1.032 0.000 1.886 248 C CB -1.342 25.631 27.740 -1.279 0.000 2.468 248 C HN 0.937 nan 8.230 nan 0.000 0.553 249 L N 4.154 125.204 121.223 -0.289 0.000 2.316 249 L HA 0.295 4.633 4.340 -0.004 0.000 0.207 249 L C 0.964 177.708 176.870 -0.210 0.000 1.070 249 L CA 0.748 55.490 54.840 -0.164 0.000 0.820 249 L CB -0.396 41.631 42.059 -0.053 0.000 0.992 249 L HN 0.592 nan 8.230 nan 0.000 0.466 250 K N 0.096 120.333 120.400 -0.273 0.000 2.477 250 K HA 0.553 4.871 4.320 -0.004 0.000 0.255 250 K C -1.096 175.173 176.600 -0.553 0.000 0.952 250 K CA -0.369 55.670 56.287 -0.413 0.000 0.826 250 K CB 2.527 34.765 32.500 -0.437 0.000 1.331 250 K HN -0.267 nan 8.250 nan 0.000 0.437 251 T N 1.558 115.696 114.554 -0.693 0.000 2.861 251 T HA 0.566 4.913 4.350 -0.004 0.000 0.287 251 T C -1.291 172.890 174.700 -0.865 0.000 1.003 251 T CA -0.551 61.194 62.100 -0.592 0.000 0.977 251 T CB 0.532 69.209 68.868 -0.317 0.000 0.996 251 T HN 0.288 nan 8.240 nan 0.000 0.448 252 Y N 1.723 121.820 120.300 -0.338 0.000 2.361 252 Y HA 0.618 5.166 4.550 -0.003 0.000 0.337 252 Y C 0.818 176.542 175.900 -0.294 0.000 0.965 252 Y CA -0.841 56.893 58.100 -0.609 0.000 1.091 252 Y CB 1.953 39.566 38.460 -1.411 0.000 1.182 252 Y HN 0.790 nan 8.280 nan 0.000 0.450 253 T N -1.757 112.943 114.554 0.244 0.000 2.778 253 T HA 0.738 5.086 4.350 -0.004 0.000 0.293 253 T C 0.528 175.590 174.700 0.604 0.000 1.144 253 T CA -0.413 61.930 62.100 0.404 0.000 1.010 253 T CB 1.710 70.681 68.868 0.171 0.000 1.325 253 T HN 1.114 nan 8.240 nan 0.000 0.515 254 G N 0.495 109.516 108.800 0.368 0.000 2.253 254 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.209 254 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.209 254 G C 0.014 174.943 174.900 0.048 0.000 0.997 254 G CA 0.379 45.624 45.100 0.242 0.000 0.640 254 G HN 1.427 nan 8.290 nan 0.000 0.496 255 H N -0.363 118.529 119.070 -0.296 0.000 2.437 255 H HA 0.815 5.369 4.556 -0.003 0.000 0.338 255 H C 0.150 175.322 175.328 -0.261 0.000 1.495 255 H CA -0.336 55.204 56.048 -0.848 0.000 1.453 255 H CB 1.069 30.247 29.762 -0.973 0.000 1.707 255 H HN 0.198 nan 8.280 nan 0.000 0.655 256 K N 0.682 120.889 120.400 -0.322 0.000 2.394 256 K HA 0.235 4.553 4.320 -0.004 0.000 0.260 256 K C -1.396 175.119 176.600 -0.142 0.000 0.967 256 K CA -0.807 55.355 56.287 -0.208 0.000 0.855 256 K CB 0.653 33.129 32.500 -0.040 0.000 1.101 256 K HN 0.716 nan 8.250 nan 0.000 0.433 257 N N 3.643 122.231 118.700 -0.186 0.000 2.653 257 N HA 0.140 4.878 4.740 -0.004 0.000 0.261 257 N C -0.980 174.517 175.510 -0.022 0.000 1.216 257 N CA -0.239 52.794 53.050 -0.028 0.000 0.784 257 N CB 1.162 39.671 38.487 0.037 0.000 1.327 257 N HN 0.726 nan 8.380 nan 0.000 0.539 258 E N 1.023 121.231 120.200 0.013 0.000 2.606 258 E HA 0.088 4.436 4.350 -0.004 0.000 0.224 258 E C 0.446 177.030 176.600 -0.027 0.000 0.930 258 E CA 0.140 56.534 56.400 -0.010 0.000 1.125 258 E CB 1.031 30.724 29.700 -0.013 0.000 1.123 258 E HN 0.336 nan 8.360 nan 0.000 0.522 259 K N -0.403 119.970 120.400 -0.046 0.000 2.485 259 K HA 0.151 4.469 4.320 -0.004 0.000 0.200 259 K C -0.355 176.095 176.600 -0.251 0.000 1.344 259 K CA 0.492 56.637 56.287 -0.237 0.000 0.948 259 K CB 0.338 32.552 32.500 -0.477 0.000 1.454 259 K HN -0.129 nan 8.250 nan 0.000 0.502 260 Y N 0.125 120.479 120.300 0.090 0.000 2.453 260 Y HA 0.341 4.888 4.550 -0.004 0.000 0.326 260 Y C -0.162 175.793 175.900 0.092 0.000 1.186 260 Y CA -1.158 57.014 58.100 0.120 0.000 1.200 260 Y CB 1.289 39.809 38.460 0.100 0.000 1.247 260 Y HN -0.107 nan 8.280 nan 0.000 0.482 261 C N 4.578 124.060 119.300 0.303 0.000 2.252 261 C HA 0.389 4.846 4.460 -0.004 0.000 0.342 261 C C 0.239 175.255 174.990 0.045 0.000 1.110 261 C CA -0.856 58.260 59.018 0.164 0.000 1.581 261 C CB -2.546 25.390 27.740 0.327 0.000 2.087 261 C HN 0.446 nan 8.230 nan 0.000 0.500 262 I N 3.280 123.855 120.570 0.008 0.000 2.359 262 I HA 0.332 4.500 4.170 -0.004 0.000 0.294 262 I C -0.004 175.932 176.117 -0.302 0.000 0.987 262 I CA -0.306 60.970 61.300 -0.041 0.000 1.225 262 I CB 0.998 39.030 38.000 0.054 0.000 1.366 262 I HN 0.413 nan 8.210 nan 0.000 0.466 263 F N 4.410 124.125 119.950 -0.392 0.000 2.484 263 F HA 0.399 4.924 4.527 -0.003 0.000 0.360 263 F C 0.844 176.192 175.800 -0.753 0.000 1.101 263 F CA 0.114 57.563 58.000 -0.919 0.000 1.251 263 F CB 0.764 39.455 39.000 -0.516 0.000 1.132 263 F HN 0.472 nan 8.300 nan 0.000 0.570 264 A N 3.518 125.788 122.820 -0.916 0.000 2.387 264 A HA 0.798 5.115 4.320 -0.004 0.000 0.303 264 A C -0.859 176.653 177.584 -0.119 0.000 1.145 264 A CA -0.797 51.051 52.037 -0.314 0.000 0.801 264 A CB 1.436 20.331 19.000 -0.176 0.000 1.342 264 A HN 0.758 nan 8.150 nan 0.000 0.440 265 N N -0.742 117.923 118.700 -0.059 0.000 2.484 265 N HA 0.411 5.148 4.740 -0.004 0.000 0.269 265 N C -1.922 173.548 175.510 -0.068 0.000 1.237 265 N CA -0.261 52.827 53.050 0.063 0.000 0.838 265 N CB 1.433 39.989 38.487 0.116 0.000 1.593 265 N HN 0.453 nan 8.380 nan 0.000 0.485 266 F N 0.855 120.889 119.950 0.140 0.000 2.411 266 F HA 0.246 4.772 4.527 -0.002 0.000 0.350 266 F C 1.292 177.176 175.800 0.140 0.000 1.114 266 F CA -0.235 57.839 58.000 0.123 0.000 1.135 266 F CB 1.232 40.313 39.000 0.134 0.000 1.120 266 F HN 0.184 nan 8.300 nan 0.000 0.495 267 S N 2.846 118.723 115.700 0.294 0.000 2.457 267 S HA 0.523 4.990 4.470 -0.004 0.000 0.289 267 S C 0.308 175.027 174.600 0.199 0.000 1.163 267 S CA -0.584 57.788 58.200 0.288 0.000 1.078 267 S CB 0.871 64.318 63.200 0.412 0.000 0.987 267 S HN 0.600 nan 8.310 nan 0.000 0.482 268 V N 2.316 122.330 119.914 0.166 0.000 3.382 268 V HA 0.218 4.336 4.120 -0.004 0.000 0.296 268 V C 1.494 177.625 176.094 0.061 0.000 1.529 268 V CA 0.521 62.871 62.300 0.083 0.000 1.048 268 V CB -0.491 31.389 31.823 0.094 0.000 0.878 268 V HN 0.827 nan 8.190 nan 0.000 0.442 269 T N -2.151 112.465 114.554 0.104 0.000 3.055 269 T HA 0.406 4.754 4.350 -0.004 0.000 0.265 269 T C 1.173 175.919 174.700 0.077 0.000 1.111 269 T CA 1.324 63.480 62.100 0.094 0.000 1.118 269 T CB 0.270 69.214 68.868 0.127 0.000 0.909 269 T HN 0.832 nan 8.240 nan 0.000 0.501 270 G N 0.603 109.453 108.800 0.083 0.000 3.259 270 G HA2 0.586 4.544 3.960 -0.004 0.000 0.193 270 G HA3 0.586 4.544 3.960 -0.004 0.000 0.193 270 G C 0.403 175.266 174.900 -0.060 0.000 1.457 270 G CA -0.203 44.938 45.100 0.069 0.000 0.771 270 G HN 0.516 nan 8.290 nan 0.000 0.765 271 G N -0.174 108.565 108.800 -0.101 0.000 2.716 271 G HA2 0.433 4.390 3.960 -0.004 0.000 0.251 271 G HA3 0.433 4.390 3.960 -0.004 0.000 0.251 271 G C -0.501 173.674 174.900 -1.210 0.000 1.224 271 G CA -0.262 44.412 45.100 -0.709 0.000 0.891 271 G HN 0.227 nan 8.290 nan 0.000 0.561 272 K N 0.586 120.299 120.400 -1.144 0.000 2.268 272 K HA 0.248 4.565 4.320 -0.004 0.000 0.276 272 K C -0.983 175.278 176.600 -0.565 0.000 1.080 272 K CA -0.042 55.860 56.287 -0.641 0.000 0.910 272 K CB 0.702 33.035 32.500 -0.277 0.000 1.163 272 K HN 0.534 nan 8.250 nan 0.000 0.465 273 W N 2.991 124.362 121.300 0.117 0.000 2.902 273 W HA 0.518 5.175 4.660 -0.004 0.000 0.346 273 W C -0.041 176.475 176.519 -0.004 0.000 1.139 273 W CA -1.139 56.255 57.345 0.081 0.000 1.139 273 W CB 1.020 30.542 29.460 0.102 0.000 1.439 273 W HN 0.085 nan 8.180 nan 0.000 0.558 274 I N 2.191 122.865 120.570 0.173 0.000 2.493 274 I HA 0.518 4.686 4.170 -0.004 0.000 0.298 274 I C -0.522 175.690 176.117 0.158 0.000 0.998 274 I CA -1.182 60.051 61.300 -0.110 0.000 1.137 274 I CB 1.379 39.001 38.000 -0.631 0.000 1.310 274 I HN 0.135 nan 8.210 nan 0.000 0.445 275 V N 4.293 124.250 119.914 0.072 0.000 2.638 275 V HA 0.684 4.801 4.120 -0.004 0.000 0.306 275 V C -0.262 175.876 176.094 0.073 0.000 1.052 275 V CA -0.392 61.958 62.300 0.082 0.000 0.885 275 V CB 2.163 33.989 31.823 0.005 0.000 0.999 275 V HN 0.890 nan 8.190 nan 0.000 0.424 276 S N 2.915 118.692 115.700 0.128 0.000 2.570 276 S HA 0.801 5.268 4.470 -0.004 0.000 0.270 276 S C -0.111 174.535 174.600 0.076 0.000 1.149 276 S CA 0.103 58.350 58.200 0.080 0.000 0.837 276 S CB 1.834 65.087 63.200 0.089 0.000 1.124 276 S HN 1.201 nan 8.310 nan 0.000 0.465 277 G N 0.783 109.616 108.800 0.054 0.000 2.621 277 G HA2 0.599 4.556 3.960 -0.004 0.000 0.271 277 G HA3 0.599 4.556 3.960 -0.004 0.000 0.271 277 G C -0.407 174.577 174.900 0.141 0.000 1.236 277 G CA -0.091 45.051 45.100 0.069 0.000 0.958 277 G HN 1.151 nan 8.290 nan 0.000 0.512 278 S N -1.950 113.833 115.700 0.138 0.000 2.552 278 S HA 0.264 4.731 4.470 -0.004 0.000 0.272 278 S C 0.042 174.709 174.600 0.111 0.000 1.150 278 S CA -0.543 57.757 58.200 0.166 0.000 0.849 278 S CB 1.575 64.912 63.200 0.230 0.000 1.113 278 S HN 0.586 nan 8.310 nan 0.000 0.458 279 E N 0.801 121.063 120.200 0.103 0.000 2.489 279 E HA 0.022 4.369 4.350 -0.004 0.000 0.193 279 E C -0.106 176.544 176.600 0.085 0.000 1.057 279 E CA 0.379 56.834 56.400 0.090 0.000 0.866 279 E CB 0.035 29.832 29.700 0.163 0.000 0.916 279 E HN 0.622 nan 8.360 nan 0.000 0.500 280 D N -0.517 119.948 120.400 0.109 0.000 2.388 280 D HA 0.012 4.650 4.640 -0.004 0.000 0.221 280 D C -0.085 176.277 176.300 0.103 0.000 1.133 280 D CA -0.390 53.675 54.000 0.108 0.000 0.831 280 D CB 0.007 40.888 40.800 0.136 0.000 0.962 280 D HN -0.143 nan 8.370 nan 0.000 0.502 281 N N -0.834 117.920 118.700 0.091 0.000 2.948 281 N HA -0.141 4.597 4.740 -0.004 0.000 0.239 281 N C -0.778 174.798 175.510 0.110 0.000 0.954 281 N CA 0.498 53.602 53.050 0.090 0.000 0.941 281 N CB -1.552 36.986 38.487 0.087 0.000 1.101 281 N HN 0.398 nan 8.380 nan 0.000 0.579 282 L N 0.101 121.390 121.223 0.109 0.000 2.330 282 L HA 0.659 4.996 4.340 -0.004 0.000 0.271 282 L C 0.455 177.337 176.870 0.019 0.000 1.013 282 L CA -1.170 53.677 54.840 0.011 0.000 0.816 282 L CB 1.842 43.826 42.059 -0.125 0.000 1.287 282 L HN -0.251 nan 8.230 nan 0.000 0.435 283 V N 1.551 121.360 119.914 -0.175 0.000 2.432 283 V HA 0.258 4.376 4.120 -0.004 0.000 0.275 283 V C -0.641 175.250 176.094 -0.338 0.000 1.043 283 V CA -0.338 61.834 62.300 -0.213 0.000 0.925 283 V CB 0.769 32.325 31.823 -0.445 0.000 0.985 283 V HN 0.393 nan 8.190 nan 0.000 0.466 284 Y N 4.745 124.820 120.300 -0.375 0.000 2.361 284 Y HA 0.662 5.209 4.550 -0.005 0.000 0.332 284 Y C 0.301 175.808 175.900 -0.655 0.000 1.101 284 Y CA -0.647 57.064 58.100 -0.649 0.000 1.137 284 Y CB 1.695 39.547 38.460 -1.014 0.000 1.207 284 Y HN 0.433 nan 8.280 nan 0.000 0.463 285 I N 2.861 123.083 120.570 -0.581 0.000 2.499 285 I HA 0.251 4.418 4.170 -0.004 0.000 0.288 285 I C -1.115 174.850 176.117 -0.254 0.000 1.048 285 I CA -0.753 60.363 61.300 -0.307 0.000 1.062 285 I CB 1.502 39.283 38.000 -0.365 0.000 1.238 285 I HN 0.467 nan 8.210 nan 0.000 0.426 286 W N 3.438 124.729 121.300 -0.015 0.000 2.706 286 W HA 0.311 4.967 4.660 -0.006 0.000 0.346 286 W C 0.135 176.807 176.519 0.256 0.000 1.071 286 W CA -0.627 56.769 57.345 0.086 0.000 1.206 286 W CB 1.723 31.222 29.460 0.066 0.000 1.413 286 W HN 0.424 nan 8.180 nan 0.000 0.542 287 N N 2.695 121.748 118.700 0.588 0.000 2.431 287 N HA -0.032 4.705 4.740 -0.004 0.000 0.265 287 N C 0.715 176.503 175.510 0.462 0.000 1.184 287 N CA 0.227 53.646 53.050 0.615 0.000 0.943 287 N CB 0.980 39.755 38.487 0.479 0.000 1.080 287 N HN 0.534 nan 8.380 nan 0.000 0.477 288 L N 4.176 125.589 121.223 0.317 0.000 2.042 288 L HA -0.246 4.092 4.340 -0.004 0.000 0.210 288 L C 2.024 179.067 176.870 0.289 0.000 1.076 288 L CA 1.654 56.640 54.840 0.244 0.000 0.749 288 L CB 0.008 42.136 42.059 0.115 0.000 0.893 288 L HN 0.658 nan 8.230 nan 0.000 0.432 289 Q N -1.125 118.784 119.800 0.181 0.000 2.020 289 Q HA -0.158 4.179 4.340 -0.004 0.000 0.198 289 Q C 2.056 178.130 176.000 0.123 0.000 0.974 289 Q CA 2.244 58.117 55.803 0.118 0.000 0.829 289 Q CB -0.134 28.648 28.738 0.073 0.000 0.894 289 Q HN 0.655 nan 8.270 nan 0.000 0.433 290 T N -2.672 111.982 114.554 0.166 0.000 3.065 290 T HA 0.159 4.506 4.350 -0.004 0.000 0.252 290 T C 0.482 175.278 174.700 0.160 0.000 1.099 290 T CA 0.359 62.543 62.100 0.141 0.000 1.063 290 T CB 0.141 69.101 68.868 0.154 0.000 0.948 290 T HN 0.267 nan 8.240 nan 0.000 0.506 291 K N 0.147 120.709 120.400 0.270 0.000 3.500 291 K HA -0.155 4.162 4.320 -0.004 0.000 0.313 291 K C -0.376 176.493 176.600 0.449 0.000 1.338 291 K CA 1.024 57.500 56.287 0.316 0.000 0.963 291 K CB -1.836 30.624 32.500 -0.067 0.000 1.267 291 K HN 0.580 nan 8.250 nan 0.000 0.448 292 E N 0.927 121.347 120.200 0.367 0.000 2.354 292 E HA 0.245 4.593 4.350 -0.004 0.000 0.269 292 E C 0.095 176.890 176.600 0.325 0.000 1.036 292 E CA -0.382 56.200 56.400 0.304 0.000 0.876 292 E CB 0.712 30.529 29.700 0.195 0.000 1.009 292 E HN 0.119 nan 8.360 nan 0.000 0.416 293 I N 3.359 124.030 120.570 0.169 0.000 2.587 293 I HA -0.110 4.058 4.170 -0.004 0.000 0.284 293 I C 1.279 177.330 176.117 -0.109 0.000 1.134 293 I CA 0.140 61.357 61.300 -0.137 0.000 1.410 293 I CB 0.488 38.344 38.000 -0.239 0.000 1.392 293 I HN 0.475 nan 8.210 nan 0.000 0.545 294 V N 2.168 121.974 119.914 -0.179 0.000 3.431 294 V HA 0.263 4.380 4.120 -0.004 0.000 0.253 294 V C 0.460 176.378 176.094 -0.294 0.000 1.184 294 V CA 0.330 62.505 62.300 -0.208 0.000 1.104 294 V CB -0.086 31.574 31.823 -0.271 0.000 0.799 294 V HN 0.839 nan 8.190 nan 0.000 0.462 295 Q N 0.148 119.724 119.800 -0.374 0.000 2.426 295 Q HA 0.531 4.868 4.340 -0.004 0.000 0.278 295 Q C -1.804 173.895 176.000 -0.502 0.000 1.007 295 Q CA -0.646 54.930 55.803 -0.377 0.000 0.850 295 Q CB 2.665 31.199 28.738 -0.339 0.000 1.427 295 Q HN 0.481 nan 8.270 nan 0.000 0.391 296 K N 2.523 122.626 120.400 -0.495 0.000 2.426 296 K HA 0.450 4.768 4.320 -0.004 0.000 0.254 296 K C -1.390 174.916 176.600 -0.489 0.000 0.936 296 K CA -0.904 54.997 56.287 -0.643 0.000 0.801 296 K CB 1.501 33.549 32.500 -0.754 0.000 1.139 296 K HN 0.273 nan 8.250 nan 0.000 0.424 297 L N 3.623 124.510 121.223 -0.559 0.000 2.255 297 L HA 0.287 4.624 4.340 -0.004 0.000 0.289 297 L C -0.006 176.640 176.870 -0.375 0.000 1.046 297 L CA -0.111 54.355 54.840 -0.623 0.000 0.816 297 L CB 0.881 42.163 42.059 -1.296 0.000 1.197 297 L HN 0.516 nan 8.230 nan 0.000 0.427 298 Q N 1.344 121.063 119.800 -0.135 0.000 2.230 298 Q HA 0.718 5.055 4.340 -0.004 0.000 0.248 298 Q C 0.688 176.794 176.000 0.177 0.000 0.915 298 Q CA 0.182 55.989 55.803 0.005 0.000 0.900 298 Q CB 1.907 30.640 28.738 -0.008 0.000 1.229 298 Q HN 0.846 nan 8.270 nan 0.000 0.439 299 G N 0.257 109.141 108.800 0.140 0.000 3.859 299 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.198 299 G HA3 -0.105 3.852 3.960 -0.004 0.000 0.198 299 G C -0.189 174.707 174.900 -0.006 0.000 0.972 299 G CA -0.525 44.624 45.100 0.082 0.000 0.882 299 G HN 0.568 nan 8.290 nan 0.000 0.364 300 H N 1.275 120.431 119.070 0.143 0.000 2.679 300 H HA 0.432 4.985 4.556 -0.005 0.000 0.369 300 H C 1.279 176.636 175.328 0.048 0.000 1.178 300 H CA 1.350 57.450 56.048 0.086 0.000 1.419 300 H CB 1.661 31.478 29.762 0.092 0.000 1.458 300 H HN 0.310 nan 8.280 nan 0.000 0.605 301 T N -1.774 112.882 114.554 0.170 0.000 3.085 301 T HA 0.143 4.491 4.350 -0.004 0.000 0.264 301 T C 0.107 174.848 174.700 0.068 0.000 1.019 301 T CA -0.360 61.794 62.100 0.091 0.000 0.910 301 T CB 0.324 69.228 68.868 0.060 0.000 1.059 301 T HN 0.444 nan 8.240 nan 0.000 0.542 302 D N -0.049 120.391 120.400 0.066 0.000 2.643 302 D HA 0.366 5.003 4.640 -0.004 0.000 0.283 302 D C -0.695 175.581 176.300 -0.040 0.000 1.242 302 D CA -0.712 53.289 54.000 0.003 0.000 0.863 302 D CB 2.008 42.796 40.800 -0.020 0.000 1.382 302 D HN -0.049 nan 8.370 nan 0.000 0.444 303 V N 1.056 120.904 119.914 -0.110 0.000 2.625 303 V HA -0.000 4.117 4.120 -0.004 0.000 0.305 303 V C 0.391 176.382 176.094 -0.172 0.000 1.055 303 V CA 0.096 62.298 62.300 -0.163 0.000 1.209 303 V CB 0.528 32.112 31.823 -0.397 0.000 0.877 303 V HN 0.309 nan 8.190 nan 0.000 0.489 304 V N 7.458 127.301 119.914 -0.119 0.000 2.370 304 V HA 0.100 4.217 4.120 -0.004 0.000 0.257 304 V C 0.969 177.008 176.094 -0.093 0.000 1.064 304 V CA 0.106 62.306 62.300 -0.167 0.000 0.975 304 V CB 0.623 32.383 31.823 -0.106 0.000 1.067 304 V HN 0.826 nan 8.190 nan 0.000 0.485 305 I N 4.123 124.631 120.570 -0.104 0.000 2.716 305 I HA 0.091 4.258 4.170 -0.004 0.000 0.259 305 I C 1.061 177.244 176.117 0.111 0.000 1.172 305 I CA 1.101 62.395 61.300 -0.010 0.000 1.478 305 I CB 0.443 38.429 38.000 -0.024 0.000 1.104 305 I HN 0.586 nan 8.210 nan 0.000 0.439 306 S N -0.961 114.767 115.700 0.048 0.000 2.546 306 S HA 0.696 5.164 4.470 -0.004 0.000 0.272 306 S C -0.499 174.082 174.600 -0.033 0.000 1.140 306 S CA -0.200 58.037 58.200 0.062 0.000 0.920 306 S CB 0.949 64.091 63.200 -0.096 0.000 1.083 306 S HN 0.328 nan 8.310 nan 0.000 0.476 307 T N 0.902 115.435 114.554 -0.035 0.000 2.909 307 T HA 0.910 5.258 4.350 -0.004 0.000 0.299 307 T C -0.630 174.063 174.700 -0.013 0.000 1.073 307 T CA -0.735 61.358 62.100 -0.013 0.000 0.999 307 T CB 1.541 70.406 68.868 -0.006 0.000 1.098 307 T HN 1.124 nan 8.240 nan 0.000 0.477 308 A N 0.742 123.613 122.820 0.085 0.000 2.515 308 A HA 0.739 5.057 4.320 -0.004 0.000 0.298 308 A C -0.693 177.153 177.584 0.437 0.000 1.059 308 A CA -0.872 51.289 52.037 0.207 0.000 0.698 308 A CB 1.250 20.322 19.000 0.120 0.000 1.289 308 A HN 1.094 nan 8.150 nan 0.000 0.404 309 C N 1.000 120.537 119.300 0.395 0.000 2.379 309 C HA 0.601 5.058 4.460 -0.004 0.000 0.323 309 C C 0.439 175.494 174.990 0.108 0.000 1.262 309 C CA -0.274 58.914 59.018 0.283 0.000 1.581 309 C CB 0.216 28.088 27.740 0.219 0.000 2.221 309 C HN 1.058 nan 8.230 nan 0.000 0.497 310 H N 4.820 123.627 119.070 -0.438 0.000 2.790 310 H HA 0.145 4.704 4.556 0.006 0.000 0.358 310 H C -1.277 173.879 175.328 -0.287 0.000 1.103 310 H CA -0.442 55.061 56.048 -0.909 0.000 1.426 310 H CB 1.070 30.196 29.762 -1.061 0.000 1.424 310 H HN 0.430 nan 8.280 nan 0.000 0.599 311 P HA -0.087 nan 4.420 nan 0.000 0.225 311 P C 0.644 177.939 177.300 -0.008 0.000 1.156 311 P CA 1.592 64.581 63.100 -0.186 0.000 0.787 311 P CB 0.464 32.019 31.700 -0.243 0.000 0.802 312 T N -6.132 108.529 114.554 0.178 0.000 2.992 312 T HA 0.182 4.530 4.350 -0.004 0.000 0.255 312 T C 0.591 175.417 174.700 0.210 0.000 0.938 312 T CA -0.158 62.061 62.100 0.198 0.000 0.895 312 T CB 0.271 69.230 68.868 0.152 0.000 1.221 312 T HN -0.150 nan 8.240 nan 0.000 0.512 313 E N 2.245 122.609 120.200 0.273 0.000 2.249 313 E HA 0.416 4.763 4.350 -0.004 0.000 0.263 313 E C -0.701 175.934 176.600 0.058 0.000 0.950 313 E CA -0.808 55.602 56.400 0.017 0.000 0.827 313 E CB 0.864 30.452 29.700 -0.187 0.000 1.220 313 E HN 0.195 nan 8.360 nan 0.000 0.411 314 N N 1.748 120.491 118.700 0.072 0.000 3.050 314 N HA 0.192 4.929 4.740 -0.004 0.000 0.289 314 N C -0.430 175.244 175.510 0.274 0.000 1.209 314 N CA 0.279 53.435 53.050 0.177 0.000 1.154 314 N CB -0.122 38.403 38.487 0.062 0.000 1.444 314 N HN 0.286 nan 8.380 nan 0.000 0.529 315 I N 1.665 122.395 120.570 0.267 0.000 2.466 315 I HA 0.402 4.569 4.170 -0.004 0.000 0.289 315 I C -0.104 176.214 176.117 0.334 0.000 1.026 315 I CA -0.632 60.839 61.300 0.284 0.000 1.078 315 I CB 1.892 39.889 38.000 -0.006 0.000 1.249 315 I HN -0.017 nan 8.210 nan 0.000 0.429 316 I N 5.297 126.119 120.570 0.420 0.000 2.377 316 I HA 0.549 4.717 4.170 -0.004 0.000 0.293 316 I C 0.211 176.658 176.117 0.548 0.000 0.987 316 I CA -0.465 61.031 61.300 0.326 0.000 1.185 316 I CB 1.880 39.805 38.000 -0.126 0.000 1.341 316 I HN 0.594 nan 8.210 nan 0.000 0.455 317 A N 5.009 128.146 122.820 0.528 0.000 2.305 317 A HA 0.760 5.078 4.320 -0.004 0.000 0.322 317 A C -0.179 177.535 177.584 0.218 0.000 1.187 317 A CA -0.372 51.830 52.037 0.274 0.000 0.825 317 A CB 0.856 19.752 19.000 -0.174 0.000 1.164 317 A HN 0.716 nan 8.150 nan 0.000 0.498 318 S N 0.616 116.498 115.700 0.304 0.000 2.599 318 S HA 0.915 5.383 4.470 -0.004 0.000 0.294 318 S C -0.503 174.184 174.600 0.145 0.000 1.094 318 S CA -0.119 58.234 58.200 0.254 0.000 0.931 318 S CB 1.908 65.406 63.200 0.496 0.000 1.093 318 S HN 2.135 nan 8.310 nan 0.000 0.488 319 A N 0.529 123.298 122.820 -0.084 0.000 2.520 319 A HA 0.951 5.269 4.320 -0.004 0.000 0.298 319 A C -0.449 176.943 177.584 -0.320 0.000 1.051 319 A CA -0.508 51.438 52.037 -0.152 0.000 0.690 319 A CB 1.252 20.205 19.000 -0.079 0.000 1.281 319 A HN 1.793 nan 8.150 nan 0.000 0.402 320 A N 1.161 123.807 122.820 -0.290 0.000 2.387 320 A HA 0.865 5.183 4.320 -0.004 0.000 0.303 320 A C -0.249 177.257 177.584 -0.130 0.000 1.145 320 A CA -0.637 51.239 52.037 -0.267 0.000 0.801 320 A CB 0.628 19.454 19.000 -0.291 0.000 1.342 320 A HN 0.881 nan 8.150 nan 0.000 0.440 321 L N -0.739 120.404 121.223 -0.134 0.000 2.682 321 L HA 0.260 4.598 4.340 -0.004 0.000 0.209 321 L C 1.902 178.738 176.870 -0.055 0.000 1.195 321 L CA -0.198 54.574 54.840 -0.113 0.000 0.869 321 L CB 0.007 41.952 42.059 -0.190 0.000 1.599 321 L HN 1.022 nan 8.230 nan 0.000 0.518 322 E N 0.508 120.686 120.200 -0.038 0.000 2.114 322 E HA -0.250 4.097 4.350 -0.004 0.000 0.199 322 E C 1.555 178.158 176.600 0.005 0.000 1.008 322 E CA 2.063 58.458 56.400 -0.008 0.000 0.810 322 E CB -0.159 29.544 29.700 0.004 0.000 0.739 322 E HN 0.534 nan 8.360 nan 0.000 0.456 323 N N -0.451 118.251 118.700 0.003 0.000 2.550 323 N HA -0.100 4.638 4.740 -0.004 0.000 0.186 323 N C 0.980 176.505 175.510 0.026 0.000 1.110 323 N CA 0.677 53.736 53.050 0.016 0.000 0.912 323 N CB 0.125 38.622 38.487 0.016 0.000 0.968 323 N HN 0.220 nan 8.380 nan 0.000 0.448 324 D N 0.459 120.877 120.400 0.029 0.000 3.084 324 D HA 0.046 4.684 4.640 -0.004 0.000 0.294 324 D C 0.274 176.612 176.300 0.064 0.000 1.165 324 D CA 0.791 54.827 54.000 0.059 0.000 1.008 324 D CB 0.462 41.316 40.800 0.091 0.000 1.266 324 D HN -0.150 nan 8.370 nan 0.000 0.449 325 K N 0.085 120.518 120.400 0.055 0.000 3.446 325 K HA -0.123 4.195 4.320 -0.004 0.000 0.312 325 K C -0.118 176.543 176.600 0.102 0.000 1.329 325 K CA 1.036 57.364 56.287 0.069 0.000 0.935 325 K CB -2.368 30.177 32.500 0.075 0.000 1.281 325 K HN 0.480 nan 8.250 nan 0.000 0.457 326 T N -1.325 113.293 114.554 0.106 0.000 2.945 326 T HA 0.749 5.097 4.350 -0.004 0.000 0.286 326 T C 0.234 175.006 174.700 0.120 0.000 1.025 326 T CA -1.015 61.140 62.100 0.092 0.000 1.039 326 T CB 1.880 70.782 68.868 0.057 0.000 1.068 326 T HN 0.169 nan 8.240 nan 0.000 0.497 327 I N 1.283 121.846 120.570 -0.011 0.000 2.460 327 I HA 0.476 4.643 4.170 -0.004 0.000 0.298 327 I C 0.278 176.341 176.117 -0.090 0.000 0.989 327 I CA -0.867 60.407 61.300 -0.042 0.000 1.173 327 I CB 1.716 39.543 38.000 -0.288 0.000 1.338 327 I HN 0.541 nan 8.210 nan 0.000 0.456 328 K N 6.079 126.486 120.400 0.012 0.000 2.316 328 K HA 0.688 5.006 4.320 -0.004 0.000 0.251 328 K C -1.385 175.072 176.600 -0.238 0.000 0.934 328 K CA -0.711 55.419 56.287 -0.262 0.000 0.802 328 K CB 2.492 34.694 32.500 -0.498 0.000 1.171 328 K HN 0.424 nan 8.250 nan 0.000 0.426 329 L N 2.520 123.542 121.223 -0.335 0.000 2.341 329 L HA 0.533 4.870 4.340 -0.004 0.000 0.278 329 L C -1.384 175.354 176.870 -0.219 0.000 1.005 329 L CA -0.758 54.053 54.840 -0.049 0.000 0.818 329 L CB 0.942 43.101 42.059 0.166 0.000 1.259 329 L HN 0.552 nan 8.230 nan 0.000 0.418 330 W N 2.926 124.324 121.300 0.163 0.000 2.915 330 W HA 0.628 5.283 4.660 -0.007 0.000 0.337 330 W C -0.520 176.194 176.519 0.324 0.000 1.102 330 W CA -0.650 56.803 57.345 0.180 0.000 1.224 330 W CB 1.762 31.321 29.460 0.166 0.000 1.416 330 W HN 0.158 nan 8.180 nan 0.000 0.503 331 K N 1.449 122.117 120.400 0.446 0.000 2.426 331 K HA 0.731 5.049 4.320 -0.004 0.000 0.251 331 K C -0.916 175.625 176.600 -0.099 0.000 0.941 331 K CA -0.916 55.489 56.287 0.198 0.000 0.808 331 K CB 2.612 35.162 32.500 0.084 0.000 1.265 331 K HN 0.341 nan 8.250 nan 0.000 0.432 332 S N 0.332 115.786 115.700 -0.410 0.000 2.595 332 S HA 0.244 4.712 4.470 -0.004 0.000 0.281 332 S C -0.253 174.177 174.600 -0.282 0.000 1.117 332 S CA -0.671 57.174 58.200 -0.593 0.000 0.873 332 S CB 1.204 63.559 63.200 -1.408 0.000 1.108 332 S HN 0.596 nan 8.310 nan 0.000 0.477 333 D N 0.825 121.113 120.400 -0.186 0.000 2.277 333 D HA 0.102 4.739 4.640 -0.004 0.000 0.208 333 D C 0.994 177.275 176.300 -0.032 0.000 0.962 333 D CA 0.972 54.922 54.000 -0.083 0.000 0.865 333 D CB -0.211 40.559 40.800 -0.050 0.000 0.939 333 D HN 0.646 nan 8.370 nan 0.000 0.510 334 C N 0.000 119.290 119.300 -0.016 0.000 2.653 334 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 334 C CA 0.000 59.097 59.018 0.132 0.000 1.963 334 C CB 0.000 27.843 27.740 0.171 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568